GENERAL INFO
Title:
/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-trs-P-trs_M06-2X_6-31plGd_chloroformSMD_optimisation_freq
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/275778
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:
-2995.26704093
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0308
0.0229
-0.0127
0.0405
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-357.8576
-457.2189
-453.7923
19.2536
26.5692
5.0042
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2995.26704093
Eh
Zero-point correction
1.264154
Eh
Thermal correction to Energy
1.327215
Eh
Thermal correction to Enthalpy
1.328160
Eh
Thermal correction to Gibbs Free Energy
1.161152
Eh
Sum of electronic and zero-point Energies
-2994.002887
Eh
Sum of electronic and thermal Energies
-2993.939826
Eh
Sum of electronic and thermal Enthalpies
-2993.938881
Eh
Sum of electronic and thermal Free Energies
-2994.105889
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.2622
12.3618
12.9858
19.8835
20.9565
22.6303
23.8445
29.1644
29.8837
33.1808
35.1325
37.0077
52.2212
52.4985
62.3913
63.0571
66.3078
67.1915
71.8353
75.2433
76.0371
83.1542
84.8202
85.9492
92.1487
92.4188
99.8995
101.3136
113.3042
114.3034
129.8249
141.9656
142.9327
150.3500
178.6564
179.3209
191.7227
191.9914
194.9034
204.7617
205.1950
230.8379
231.6762
233.3022
236.7473
243.9489
245.6836
248.2657
267.7441
273.2706
273.8018
274.3409
275.3739
276.5990
282.7250
290.1697
290.5078
291.7937
293.9318
295.7725
304.8261
306.2467
311.6463
315.8589
316.1038
316.3930
349.9497
352.5866
383.5514
384.2032
386.5998
395.9239
396.3403
410.3962
410.9629
422.8720
426.6262
445.9367
446.4056
447.4677
448.0237
448.4015
448.9842
460.0404
460.7694
478.4328
478.7900
482.8312
493.6477
494.1588
495.5283
495.9446
496.0710
498.7374
501.9027
502.0395
560.3058
565.5994
566.6682
567.2917
576.3365
576.6024
594.6612
601.1502
606.4712
606.6568
609.4960
632.3176
632.8712
633.0631
633.6555
658.8958
659.1953
659.4647
672.6162
674.5280
674.8736
700.0164
700.3466
700.4207
710.4986
710.5860
710.9910
711.5747
712.1943
712.5702
780.6058
784.7597
785.1500
795.5096
806.8140
807.0679
812.3261
813.1074
813.6801
814.6304
814.9219
818.0629
822.4842
823.2467
823.5136
851.0032
852.2493
852.4187
889.4648
890.1838
890.4426
903.0857
908.5739
908.6877
913.5178
914.8282
915.1656
917.1529
921.2125
927.2286
927.7740
930.0205
930.3302
948.7448
950.4308
951.8567
952.7040
953.6516
954.3251
954.8519
955.9045
966.8884
967.3124
972.6655
973.1929
973.4546
977.5464
1009.0109
1009.6895
1010.4744
1012.6792
1013.4815
1014.0993
1014.5252
1015.0623
1015.3283
1015.8007
1015.9629
1016.7485
1017.4945
1018.1536
1018.7092
1019.5438
1019.9105
1020.2591
1021.0231
1023.1744
1023.6270
1024.6770
1025.0107
1025.6265
1027.1148
1034.8668
1036.0258
1037.7690
1038.0314
1038.4839
1047.6492
1048.0838
1048.4813
1071.7325
1072.2054
1072.2641
1078.9089
1078.9762
1079.4305
1113.9139
1115.1445
1115.5300
1115.8092
1119.5268
1119.8292
1132.7119
1133.1769
1133.7504
1171.2322
1171.7830
1171.9442
1175.3503
1176.2006
1177.0026
1177.2894
1178.2349
1178.9844
1179.4887
1182.0990
1183.7704
1184.2600
1185.1786
1185.6241
1186.5239
1189.1070
1191.9769
1195.8161
1196.2288
1199.2422
1203.5456
1204.4131
1205.8901
1206.3335
1265.7816
1266.1040
1266.4183
1266.8826
1272.3328
1273.3688
1280.2493
1280.8295
1281.6960
1298.1515
1298.7053
1298.9902
1302.0201
1302.3742
1317.4101
1318.0918
1318.3625
1318.5107
1323.3281
1325.5018
1331.7016
1332.4554
1335.6951
1336.5548
1337.1478
1337.5071
1337.7506
1341.7846
1343.8371
1344.6955
1353.4107
1354.1438
1354.9271
1355.1509
1355.8893
1356.1346
1356.4444
1356.7660
1357.0502
1376.1593
1378.2082
1379.5326
1385.8010
1386.6630
1387.3248
1393.2746
1394.2601
1394.3589
1396.6816
1398.4097
1398.9431
1399.3804
1399.6521
1400.0790
1410.3243
1412.8184
1413.2869
1417.7995
1418.1743
1418.2527
1428.4496
1429.1372
1433.2930
1439.7267
1440.5173
1442.9223
1486.2357
1486.5654
1486.6663
1486.7922
1487.0242
1487.5997
1488.1287
1490.1330
1490.8440
1492.1035
1492.8139
1493.4337
1494.5558
1494.7005
1495.3005
1500.0606
1500.8971
1500.9362
1502.0406
1504.0521
1504.9047
1508.8183
1509.0365
1510.4690
1539.2460
1540.8290
1541.2272
1542.1070
1542.1124
1543.3147
1667.3107
1667.7587
1668.0667
1668.2279
1668.4597
1669.1519
1685.1816
1685.8678
1686.0873
1686.8162
1686.9283
1687.6284
1772.6341
1773.2020
1773.4409
1773.5104
1773.7139
1774.1463
2982.0318
2982.3394
2982.7102
2983.1884
2983.3559
2986.0914
3006.2764
3008.8067
3009.2195
3014.4156
3016.0531
3016.4779
3050.1998
3051.1729
3054.4927
3054.9565
3055.2259
3057.5626
3069.2334
3069.9507
3070.1370
3071.1224
3071.7004
3071.9206
3076.5876
3077.2098
3077.4903
3077.7024
3077.9761
3078.5676
3103.0419
3103.7616
3103.8324
3104.3710
3104.9494
3105.2106
3107.6452
3107.9282
3108.0831
3113.2348
3113.4634
3113.6101
3120.9602
3121.4262
3122.1343
3124.1624
3124.3786
3124.7950
3203.9573
3204.6232
3204.9010
3205.3663
3205.4270
3205.6681
3205.8575
3206.1086
3206.8945
3207.0554
3207.6014
3208.5080
3226.9327
3227.0102
3227.1062
3227.3768
3227.4577
3228.2846
3241.6077
3241.8203
3242.1501
3242.3221
3243.4092
3243.7650
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0308
0.0229
-0.0127
0.0405
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-357.8576
-457.2189
-453.7923
19.2536
26.5692
5.0042
Report data
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