GENERAL INFO
Title:
/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-trs-P-cis_M06-2X_6-31plGd_chloroformSMD_optimisation_freq
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/275782
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:
-2995.26523032
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2215
-0.4035
-0.4753
2.3073
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-336.4347
-436.5727
-437.6205
22.1017
19.0994
4.0524
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2995.26523032
Eh
Zero-point correction
1.264066
Eh
Thermal correction to Energy
1.327114
Eh
Thermal correction to Enthalpy
1.328058
Eh
Thermal correction to Gibbs Free Energy
1.161883
Eh
Sum of electronic and zero-point Energies
-2994.001165
Eh
Sum of electronic and thermal Energies
-2993.938116
Eh
Sum of electronic and thermal Enthalpies
-2993.937172
Eh
Sum of electronic and thermal Free Energies
-2994.103347
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.8336
15.3698
16.2754
21.6911
23.2294
23.7407
28.7924
30.0015
31.0751
34.2881
38.2325
43.3836
46.9127
47.1486
49.7252
50.5949
57.7915
62.9654
75.1615
75.6562
76.4092
87.5050
89.0533
93.4766
94.5383
95.5526
98.5624
104.0375
105.2879
106.3913
129.5843
134.2800
134.6876
148.0619
163.2124
163.9446
201.2949
202.8205
203.2214
210.1316
211.2285
217.1201
218.2415
226.9190
237.6510
240.5433
243.6484
244.0799
259.6004
271.7844
273.2837
274.1943
274.5686
275.3978
287.3688
291.9069
292.8259
296.5086
304.0331
305.1587
317.7541
321.6309
322.9378
326.0443
346.5469
349.6762
351.5683
368.1060
375.5069
376.7362
382.2686
385.3981
387.2243
399.7932
401.3317
413.6283
423.7376
425.6333
437.2363
438.8563
439.0910
449.5522
453.6847
459.9390
460.2916
467.7403
468.0729
479.1575
486.6004
488.1538
499.9602
508.0248
508.7300
510.7641
515.2737
515.4010
549.0893
558.6518
558.7960
565.6405
572.8102
573.0057
601.6345
602.8337
603.3960
614.9759
624.2157
644.1372
644.5426
652.1214
652.4157
656.8521
661.7450
661.9379
674.2142
674.7603
675.0653
700.9528
701.4442
701.5952
712.6661
714.2904
714.4729
714.9631
716.8912
717.2692
778.7867
781.2342
781.6354
798.1634
804.3774
805.1172
812.2486
817.2535
818.2942
819.4604
823.3541
823.7881
825.4326
826.1881
826.4856
849.6732
849.9534
850.4514
883.3984
884.6912
885.3503
887.7586
897.4915
910.6694
911.0083
914.4723
916.4681
916.6748
916.9447
930.1932
930.4301
940.5103
941.3903
946.6398
947.6348
948.5532
949.3241
950.6658
952.1148
956.0692
958.0637
967.5573
971.7676
972.9698
975.5979
977.3699
978.2960
1000.4666
1001.1259
1005.1469
1006.7237
1006.9792
1011.6284
1012.1915
1012.3082
1012.7409
1013.4272
1013.6354
1015.0328
1016.1122
1016.4124
1016.5310
1017.1130
1017.3526
1018.5518
1019.0584
1020.6287
1020.7625
1021.3888
1022.0533
1023.3582
1024.5617
1024.8841
1026.6879
1037.0300
1037.5422
1038.4093
1046.9684
1047.1706
1048.0859
1072.1155
1072.4514
1072.9308
1079.2803
1079.6722
1080.2951
1110.8607
1112.6773
1116.1523
1119.0434
1120.0066
1124.6482
1132.8778
1133.4430
1133.8697
1157.6323
1158.5593
1170.7769
1171.3819
1171.8627
1175.8263
1176.0378
1176.1501
1176.5721
1176.8413
1182.2934
1183.1921
1183.8641
1184.1143
1184.7812
1185.7522
1187.2031
1189.1055
1189.5217
1191.6818
1193.4565
1193.9933
1199.2906
1200.3022
1200.8333
1265.1367
1272.6764
1276.7825
1277.1406
1278.7793
1279.3195
1279.7259
1281.9262
1282.2897
1284.9734
1288.2254
1288.9920
1294.0822
1297.7732
1298.2205
1300.4576
1310.1449
1310.9908
1324.5771
1329.3961
1331.2825
1331.6890
1336.3562
1337.2656
1337.6006
1338.4606
1339.0465
1340.3341
1341.3497
1342.2226
1354.6375
1355.0454
1355.7161
1355.7811
1357.0814
1358.3911
1358.7695
1361.0844
1361.5000
1378.1194
1379.2530
1380.0553
1383.5570
1384.8101
1384.9508
1394.3842
1395.5405
1396.7157
1398.2559
1399.4508
1399.7183
1399.9722
1400.1369
1400.4000
1410.0768
1410.4434
1412.2614
1413.2186
1416.8781
1419.6670
1426.3318
1428.2752
1432.9330
1443.3699
1446.6356
1447.9672
1486.0310
1487.2338
1487.7875
1488.3803
1488.7407
1489.8592
1491.1183
1493.6066
1493.7441
1494.5869
1495.1617
1495.2586
1496.6468
1497.7434
1498.0346
1500.5948
1501.6346
1502.3922
1503.0650
1505.1561
1506.3579
1508.7995
1508.8561
1509.8257
1535.6498
1536.0480
1536.0714
1542.0178
1542.3389
1543.1533
1668.2040
1668.8497
1668.9661
1670.7796
1670.9599
1671.2720
1687.1321
1687.9717
1688.1872
1688.2787
1688.4071
1689.0327
1773.1839
1773.3570
1774.3112
1775.7855
1776.1790
1776.8767
2990.8512
2992.1518
2993.2200
2995.8195
2996.7026
2997.7206
3008.1324
3008.5599
3009.7744
3015.8215
3016.6501
3017.7062
3044.2873
3044.6488
3047.1794
3051.4616
3053.0094
3058.4068
3067.9543
3068.1759
3068.2363
3069.8370
3069.8979
3070.8886
3074.8750
3074.9389
3075.3902
3075.9224
3076.4389
3076.7877
3098.0267
3099.1843
3099.9269
3106.2693
3106.6484
3106.7561
3112.0815
3112.3357
3112.7054
3120.8377
3121.3144
3121.4477
3123.9731
3124.4694
3124.9387
3124.9834
3126.8360
3128.0612
3205.4181
3205.9824
3206.4167
3207.7947
3208.6708
3209.0013
3209.6427
3210.2633
3210.3759
3210.4150
3210.6430
3211.1874
3213.9729
3214.3193
3214.6786
3226.6399
3227.7838
3228.0298
3233.8252
3234.0322
3234.7678
3239.8323
3240.9493
3241.7045
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2215
-0.4035
-0.4753
2.3073
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-336.4347
-436.5727
-437.6205
22.1017
19.0994
4.0524
Report data
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