GENERAL INFO
Title:
/Catalytic_cycle_1 I3_Si_Up_Cis_1
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19502
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Fianchini, Mauro
Formula:
C30H29N3O2
Calculation type:
Geometry optimization Minimum
Method(s):
RM062X - Grimme-D3
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
DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1473.66228572
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7239
-7.1806
1.6385
7.8527
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.4096
-217.3474
-194.9100
-5.7379
-2.9515
0.4421
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1473.66228572
Eh
Zero-point correction
0.531580
Eh
Thermal correction to Energy
0.561590
Eh
Thermal correction to Enthalpy
0.562534
Eh
Thermal correction to Gibbs Free Energy
0.467048
Eh
Sum of electronic and zero-point Energies
-1473.130706
Eh
Sum of electronic and thermal Energies
-1473.100695
Eh
Sum of electronic and thermal Enthalpies
-1473.099751
Eh
Sum of electronic and thermal Free Energies
-1473.195237
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.9119
19.1834
22.5356
32.6948
36.2232
42.0016
46.6288
52.2827
65.2637
72.6216
94.5108
112.9980
124.3656
131.2783
151.8186
167.7176
174.1185
190.1209
200.9293
212.3868
226.6983
234.8500
239.2138
246.7191
276.4884
279.6293
298.1694
320.6406
324.7190
357.6060
389.5523
397.0738
405.2355
420.9749
426.7912
448.0916
452.4142
491.3182
499.5918
508.0503
518.5126
527.5111
532.5233
538.2717
573.5044
587.8699
594.7132
603.2179
610.4924
624.8345
628.6929
645.4921
685.3036
706.2503
710.5578
726.7602
733.9632
747.1814
761.8398
772.4770
780.1797
784.8546
797.1463
815.0657
837.5622
838.4660
864.8537
880.4912
889.2264
890.5864
893.7007
924.4303
925.9107
950.4064
954.9027
958.7082
967.3407
981.9168
1010.1146
1012.4970
1022.8156
1023.6136
1028.5635
1031.8077
1044.4186
1044.6102
1045.4962
1050.3438
1050.8349
1051.3438
1054.4817
1057.9272
1061.6732
1062.6474
1066.8446
1087.0716
1100.1534
1109.0859
1136.9048
1148.7004
1152.5303
1153.6454
1165.8250
1181.4736
1188.8718
1191.4042
1194.1902
1216.4880
1222.8334
1230.0557
1234.6314
1258.2889
1262.5346
1273.4755
1290.1984
1298.4401
1316.6429
1324.9293
1333.6057
1339.6871
1343.3909
1349.1108
1363.8266
1369.5367
1372.9475
1374.9760
1388.2460
1392.5304
1405.8419
1413.1660
1429.5472
1439.3137
1441.2833
1447.3050
1452.2590
1454.7792
1458.1171
1461.9750
1463.9187
1468.4654
1476.8006
1493.2497
1507.4009
1508.8924
1521.0498
1530.1059
1536.0840
1537.2557
1571.5971
1673.8794
1682.1269
1688.7605
1694.8893
1696.6361
1697.9098
1702.6111
1707.4238
3054.8981
3057.2413
3058.9576
3065.3196
3068.9494
3085.0689
3118.6562
3135.5175
3137.8066
3144.7090
3149.2042
3161.6700
3174.6627
3175.5630
3178.4534
3182.6208
3186.1449
3193.9534
3197.4135
3204.6981
3209.3484
3210.5416
3211.8000
3216.7178
3217.1338
3224.6543
3229.3283
3233.3593
3234.2436
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7239
-7.1806
1.6385
7.8527
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.4096
-217.3474
-194.9100
-5.7379
-2.9516
0.4421
Report data
This HTML file