GENERAL INFO
Title:
/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-trs-M-cis_M06-2X_6-31plGd_chloroformSMD_optimisation_freq
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/275779
Program:
Gaussian 16 ES64L-G16RevC.02
Author:
Serapian, Stefano A.
Formula:
C66H72N8
Calculation type:
Geometry optimization Minimum
Method(s):
RM062X
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Chloroform
Eps= 4.711300
Eps(inf)= 2.090627
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2995.27451396
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9467
-0.3873
-0.4106
2.0269
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-336.5044
-427.6821
-429.6450
21.8656
17.8064
4.0150
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2995.27451396
Eh
Zero-point correction
1.264069
Eh
Thermal correction to Energy
1.326502
Eh
Thermal correction to Enthalpy
1.327446
Eh
Thermal correction to Gibbs Free Energy
1.166652
Eh
Sum of electronic and zero-point Energies
-2994.010445
Eh
Sum of electronic and thermal Energies
-2993.948012
Eh
Sum of electronic and thermal Enthalpies
-2993.947068
Eh
Sum of electronic and thermal Free Energies
-2994.107862
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.4472
24.9289
25.9048
28.6525
29.8043
35.9319
37.0975
38.9657
39.3007
40.5403
43.0404
46.4280
47.1808
55.1312
57.0400
63.1078
63.5276
70.2885
79.6426
80.5920
85.3251
97.4763
98.4033
98.8924
104.2355
105.3307
106.8417
110.4262
111.9319
113.9099
131.0089
149.6469
150.9422
151.4148
175.9826
176.8622
198.3055
198.5398
206.5121
207.5535
208.7966
225.8566
227.2885
241.4024
241.8584
248.6246
252.0062
252.9351
261.9837
269.6093
270.2130
272.7517
273.7532
275.9538
286.1779
288.6353
290.6128
292.0274
304.4366
305.3323
313.0139
316.1179
316.3572
320.0485
329.5504
331.0883
346.3677
358.3804
382.3443
383.3880
387.7241
396.8793
398.5407
411.6773
414.1460
416.1307
436.3406
438.4707
439.0687
447.7554
448.4696
449.4704
453.7999
459.7620
460.0986
474.8969
475.4023
483.9318
490.6812
492.6438
501.4915
503.8194
504.4268
504.8916
508.4335
509.0810
556.7034
562.3018
562.9442
563.1867
568.3133
568.3566
595.2220
601.2814
603.7918
604.5602
618.3798
633.7377
634.2077
644.1380
644.6425
658.1267
658.7077
659.4917
674.0605
674.5822
675.7260
702.4074
702.5694
702.6750
711.8457
712.2464
713.6908
714.0490
714.4700
715.9520
768.2991
775.1452
775.8183
789.5106
796.0233
796.9078
808.3803
808.5168
809.3573
817.3411
820.7093
821.0229
827.0534
827.5247
828.7526
851.3495
851.4472
851.5478
887.5028
887.6363
888.3288
894.0065
909.5173
909.9274
910.4837
917.1871
917.5092
918.0291
921.9167
929.6271
930.1739
930.5782
931.5602
947.8987
948.3044
949.4545
950.2213
952.5701
954.1114
954.6741
963.0193
968.9396
971.4616
972.3370
994.9726
995.9573
996.1671
997.1667
997.4217
998.8412
1009.1942
1011.7950
1012.0404
1013.3969
1013.6889
1013.9729
1014.7568
1015.1261
1015.2571
1015.5364
1015.7531
1016.1719
1016.9947
1017.4272
1017.5328
1018.4058
1019.8339
1020.6841
1021.5688
1021.7250
1022.6296
1023.2406
1023.7860
1035.5382
1037.9435
1038.6789
1039.8816
1048.0685
1049.1606
1049.7035
1071.0369
1071.2530
1072.4319
1079.0271
1079.5597
1080.6743
1107.0745
1108.1267
1111.2988
1119.7747
1122.5679
1125.3212
1134.0389
1135.8404
1136.4226
1166.2316
1170.0135
1172.0478
1172.6258
1172.9294
1173.1713
1174.2839
1176.1583
1176.7101
1177.2081
1179.0516
1180.4028
1182.3064
1182.5379
1185.8155
1186.4088
1189.2459
1194.4091
1195.0764
1196.2575
1200.8601
1201.4697
1202.3987
1203.9167
1204.3643
1262.9809
1266.9802
1267.9276
1272.6770
1278.4453
1279.0369
1279.4609
1279.7200
1280.7067
1292.2999
1293.9216
1295.6972
1295.8762
1300.2101
1300.5698
1302.5783
1307.3724
1309.0611
1310.2614
1326.7812
1333.0466
1334.0211
1337.8092
1338.2702
1338.6673
1339.1256
1339.8495
1341.6850
1343.0694
1344.2583
1355.2448
1355.6531
1355.9604
1356.0266
1356.8067
1357.0310
1357.4168
1359.6982
1360.5123
1379.6478
1380.1210
1382.1098
1384.7884
1385.7656
1386.9003
1394.9923
1396.4102
1397.0017
1398.7047
1400.1917
1400.7028
1400.8621
1400.9791
1402.7921
1406.7190
1408.5293
1412.6186
1416.2644
1418.5328
1419.6884
1422.3242
1426.2611
1431.6687
1438.3642
1440.8497
1447.4992
1480.8939
1482.4692
1485.0511
1485.4073
1486.1487
1487.5681
1489.9540
1490.0700
1491.0028
1491.5706
1492.0107
1494.1413
1494.3722
1494.5621
1496.9839
1497.7184
1500.4965
1501.0932
1501.6953
1502.5729
1504.1953
1508.8219
1510.0761
1510.1454
1532.1544
1532.7023
1534.7572
1541.9019
1542.8871
1543.1372
1666.6158
1667.8335
1668.8258
1670.1997
1670.5818
1671.0084
1684.5476
1684.9528
1685.7114
1687.7458
1688.0078
1688.1936
1772.3014
1772.4116
1772.9656
1773.4240
1773.8231
1774.7225
2975.2183
2975.5970
2977.7184
3000.4484
3002.3526
3003.6108
3005.3106
3005.3397
3005.8393
3008.8625
3011.5902
3012.1623
3023.9367
3025.7537
3027.0319
3046.3379
3047.7205
3048.3336
3062.5753
3062.8564
3063.4081
3066.6372
3067.0373
3067.4895
3067.6877
3068.2347
3068.6819
3073.5206
3073.7656
3073.8918
3099.4753
3101.2701
3101.6473
3102.9780
3103.2926
3103.5100
3104.7572
3105.4807
3106.0277
3109.3614
3109.8237
3109.8883
3116.3877
3116.9531
3117.3790
3119.6119
3119.9624
3120.1770
3201.8060
3202.6144
3203.5838
3203.6204
3205.4089
3206.5331
3207.2642
3207.4642
3208.1596
3208.9378
3208.9637
3211.3576
3226.4793
3227.1574
3227.2053
3228.0224
3230.7649
3232.3193
3233.0637
3233.5144
3234.0348
3239.8389
3240.4314
3240.6513
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9467
-0.3873
-0.4106
2.0269
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-336.5044
-427.6821
-429.6450
21.8656
17.8064
4.0150
Report data
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