GENERAL INFO
Title:
/Catalytic_cycle_2 T4Anti_Re_Up_Cis_2
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19457
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Fianchini, Mauro
Formula:
C37H35N3O3
Calculation type:
Single point Structure
Method(s):
RM062X - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1818.80801583
Eh
Zero-point correction
0.644487
Eh
Thermal correction to Energy
0.680967
Eh
Thermal correction to Enthalpy
0.681911
Eh
Thermal correction to Gibbs Free Energy
0.575057
Eh
Sum of electronic and zero-point Energies
-1818.163528
Eh
Sum of electronic and thermal Energies
-1818.127049
Eh
Sum of electronic and thermal Enthalpies
-1818.126105
Eh
Sum of electronic and thermal Free Energies
-1818.232958
Eh
Energy
Value
Units
IR spectrum
Selected frequency:
.... select ....
Base
-359.4761
17.2609
26.5131
29.5621
34.7619
41.4011
49.1814
50.4301
59.8029
60.0831
72.0601
80.3796
91.4630
91.7328
110.8506
116.4422
118.2383
123.0612
128.0654
140.6118
157.3412
161.2074
165.8809
183.2764
200.6852
202.4181
208.7525
215.8495
243.8276
245.8041
248.1249
282.1721
283.4253
297.2384
321.5048
327.4501
340.3565
345.5435
379.8697
394.8800
400.0177
406.9744
409.5914
414.9400
421.2863
423.2617
446.6915
451.8256
493.1178
497.3327
511.4527
514.3370
520.7907
525.4629
535.9458
536.5591
586.0224
589.2078
592.8306
600.7190
610.5362
612.6632
621.7152
628.0603
648.3077
684.8993
709.7759
717.9641
728.0009
728.5399
738.5042
748.1282
764.6434
773.4235
776.2126
781.5001
783.7412
803.8575
816.3489
831.4094
838.5848
847.4116
859.3284
860.8391
876.8548
879.3585
883.9172
885.3546
901.1255
905.8578
918.4452
922.9851
923.4880
950.1202
954.9207
961.1747
964.1331
980.7275
984.3954
1005.3172
1012.0946
1019.0864
1019.7301
1021.0888
1023.0535
1025.3876
1032.1495
1037.2883
1040.3315
1042.8302
1043.6413
1046.9671
1047.2149
1051.0793
1052.7919
1056.3321
1058.8480
1059.8976
1065.8023
1081.8539
1092.8979
1100.6098
1109.1545
1135.8204
1151.0444
1152.8633
1154.7870
1171.3596
1177.3501
1181.7288
1191.3892
1196.3174
1211.9410
1216.2629
1226.6351
1234.6842
1237.7845
1240.2094
1240.6586
1260.0831
1268.2838
1275.0373
1289.7103
1297.7670
1310.9347
1323.2105
1326.3187
1328.2111
1339.0846
1343.0432
1351.4037
1363.0589
1371.5345
1375.7536
1378.4129
1392.0635
1394.4096
1403.6454
1408.4854
1414.4922
1433.9138
1434.1287
1439.1556
1442.6791
1444.3849
1452.4307
1453.5128
1454.6102
1459.8645
1465.7779
1467.2220
1481.9568
1492.6916
1508.7066
1509.3692
1510.2819
1526.2349
1530.3011
1537.1828
1539.4130
1559.0270
1596.5703
1604.5813
1664.6072
1673.2074
1682.5113
1684.7851
1690.6950
1694.7535
1697.6219
1698.2625
1701.0241
1703.5492
3058.2610
3058.7572
3059.5520
3066.0475
3067.8928
3083.1194
3129.7320
3136.0029
3136.3989
3138.9358
3145.5123
3168.1445
3169.7512
3173.1709
3173.8508
3176.5712
3176.6588
3176.8617
3180.9944
3188.0575
3193.4993
3195.7346
3197.3863
3199.9016
3201.6021
3204.4954
3209.9917
3213.1970
3217.8270
3218.0755
3218.7259
3220.7773
3227.5971
3228.7635
3236.0292
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5309
2.8394
3.5075
5.1740
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-226.3565
-245.9747
-244.5560
-8.4193
-23.8784
6.6375
Report data
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