GENERAL INFO
Title:
S27-TS1-3
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/27714
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Escofet, Imma
Formula:
C18H27AuOP
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1254.38026719
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
16.1340
1.7541
-4.1410
16.7491
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.3646
-108.2457
-91.7410
10.1717
-9.0189
28.7308
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1254.38026719
Eh
Zero-point correction
0.406382
Eh
Thermal correction to Energy
0.432122
Eh
Thermal correction to Enthalpy
0.433066
Eh
Thermal correction to Gibbs Free Energy
0.348459
Eh
Sum of electronic and zero-point Energies
-1253.973885
Eh
Sum of electronic and thermal Energies
-1253.948145
Eh
Sum of electronic and thermal Enthalpies
-1253.947201
Eh
Sum of electronic and thermal Free Energies
-1254.031808
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-177.9148
13.8249
22.6316
33.4580
38.7940
57.1671
77.8566
97.1751
102.1583
114.3009
138.4339
141.4203
149.0438
157.3469
159.6138
174.1179
178.8920
184.8465
186.8155
198.7864
209.6519
215.1614
217.6506
247.5765
251.3361
252.6335
281.3868
296.7812
309.6027
353.0011
376.3585
397.2910
442.9183
444.8306
449.8529
476.5465
499.9736
512.8543
547.3512
599.0996
617.8068
658.6580
666.7500
727.3502
742.8648
743.2097
751.1667
766.9606
815.1698
822.7646
828.2549
872.6385
885.6940
887.0160
889.9158
909.0096
927.5357
948.9011
967.4655
970.0253
981.8394
990.0210
991.2457
993.5298
1001.3031
1001.4077
1040.1495
1060.8791
1082.9574
1100.3672
1108.2537
1138.9395
1143.8995
1189.6526
1203.5641
1205.7092
1217.0051
1221.5089
1234.3228
1261.2618
1301.8605
1318.9966
1336.8902
1352.8035
1354.6928
1369.9752
1375.5161
1402.4164
1410.7433
1433.0812
1436.5419
1471.0206
1475.8081
1476.6311
1483.9040
1484.7047
1485.8250
1486.0881
1492.0384
1497.2135
1497.6428
1498.6511
1508.0677
1509.4153
1520.4401
1524.4597
1534.9831
1632.1277
1654.8483
1661.0338
1840.4309
3024.3420
3029.4306
3039.2819
3041.2634
3045.0939
3061.8428
3063.2807
3064.0983
3085.4666
3087.8121
3092.9370
3095.7852
3143.5960
3148.2782
3150.8133
3151.1103
3157.9960
3158.7230
3160.1310
3160.4612
3161.6050
3168.9837
3184.0905
3198.7688
3214.0029
3237.0584
3250.5723
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
16.1340
1.7541
-4.1410
16.7491
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.3647
-108.2457
-91.7410
10.1717
-9.0189
28.7308
Report data
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