GENERAL INFO
Title:
2_TS1
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9257
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Fernández, Víctor
Formula:
C 16 H 15 N 4 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
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:
-1106.40054021
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-19.0707
0.7464
-2.7114
19.2769
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-59.6615
-57.7871
-153.7290
4.8978
-3.4031
1.0984
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1106.40054021
Eh
Zero-point correction
0.288294
Eh
Thermal correction to Energy
0.307875
Eh
Thermal correction to Enthalpy
0.308819
Eh
Thermal correction to Gibbs Free Energy
0.240978
Eh
Sum of electronic and zero-point Energies
-1106.112247
Eh
Sum of electronic and thermal Energies
-1106.092666
Eh
Sum of electronic and thermal Enthalpies
-1106.091721
Eh
Sum of electronic and thermal Free Energies
-1106.159562
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-360.0243
45.3721
63.3907
74.6640
93.2802
109.8569
127.7945
133.5170
153.0913
181.7348
187.9398
210.0720
219.6080
227.5081
246.1902
268.7706
285.4817
304.0794
328.3221
337.0680
346.4750
350.3599
426.4084
430.4243
443.7689
456.0608
480.4557
496.5740
512.9790
518.9057
552.8065
581.6154
593.6494
651.9688
659.1762
672.3453
675.6102
722.9794
727.3083
739.7545
752.4034
769.7348
776.3711
787.6566
809.7262
816.6943
834.4801
849.3264
883.7721
907.1996
923.2915
954.1642
992.3717
1003.1276
1008.9962
1012.3827
1015.8898
1021.4377
1041.8481
1061.5245
1065.0275
1083.4615
1102.2683
1111.8099
1130.8073
1146.3420
1158.8954
1167.4412
1169.6784
1195.6915
1213.3655
1299.0154
1311.6124
1326.6707
1339.8680
1346.7512
1370.2752
1386.0807
1403.9585
1412.8015
1448.3505
1451.1713
1479.9268
1505.3246
1538.5284
1544.0770
1619.6013
1623.1507
1628.9425
1657.2280
1665.5512
1675.2864
1692.2280
3020.8054
3066.6314
3192.6829
3204.7652
3211.9691
3216.2880
3217.1925
3223.6577
3225.6370
3227.0436
3231.8952
3234.5154
3238.7445
3269.6422
3633.8752
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-21.1179
-0.7091
-2.6287
21.2927
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.2714
-58.3233
-153.1617
4.5839
-6.6620
-0.2490
Report data
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