GENERAL INFO
Title:
4_TS1
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9256
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Fernández, Víctor
Formula:
C 18 H 18 N 3 O 2 Pt 1
Calculation type:
Geometry optimization TS
Method(s):
RM06
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1 1 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1129.61388097
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-18.8265
0.3725
-4.2807
19.3107
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.1428
-68.6475
-160.6793
-2.4969
-5.7829
-1.2749
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1129.61388097
Eh
Zero-point correction
0.327193
Eh
Thermal correction to Energy
0.348611
Eh
Thermal correction to Enthalpy
0.349555
Eh
Thermal correction to Gibbs Free Energy
0.277714
Eh
Sum of electronic and zero-point Energies
-1129.286688
Eh
Sum of electronic and thermal Energies
-1129.265270
Eh
Sum of electronic and thermal Enthalpies
-1129.264326
Eh
Sum of electronic and thermal Free Energies
-1129.336167
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-341.9355
33.3790
41.5154
68.0080
83.8090
114.1330
125.6810
133.0689
159.2974
162.7490
183.5934
186.5993
204.9375
218.1014
230.8036
237.8342
240.4280
259.5082
291.8515
300.9654
311.6616
322.2972
334.8030
338.7389
363.8625
388.2698
431.4884
446.8974
449.8171
465.5160
491.8369
517.1479
521.5693
549.1164
565.9423
574.8523
593.4872
652.5913
655.2164
663.3749
716.9515
726.6718
735.2347
738.5425
746.3207
771.9036
789.3291
807.9840
825.1186
836.5220
876.8665
913.7064
915.1658
922.9104
937.1606
1009.5754
1011.4710
1014.9861
1017.1333
1019.5514
1027.7519
1033.8495
1050.2607
1055.7230
1058.6222
1066.6558
1107.2039
1125.2460
1136.0565
1146.9822
1148.6099
1159.9234
1189.0046
1192.1539
1208.4566
1271.9489
1277.0154
1301.8323
1312.7977
1336.9040
1360.4265
1371.6340
1388.0191
1397.9283
1398.9030
1419.4901
1424.5036
1432.7382
1443.5768
1452.4156
1462.4286
1474.4065
1495.6611
1506.4655
1520.3328
1536.1589
1621.3480
1627.0460
1631.8107
1656.6428
1667.1303
1668.5937
2992.1732
3068.2152
3075.9229
3095.3640
3146.0629
3149.0873
3161.9356
3210.2921
3211.0211
3218.8109
3221.1247
3222.1735
3229.1664
3229.9058
3231.6247
3238.2655
3240.4764
3267.0705
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-20.4404
-1.1362
-3.5584
20.7789
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-69.9300
-67.2366
-160.3052
-4.4659
-8.8362
1.4195
Report data
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