GENERAL INFO
Title:
1_TS1b
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9274
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Fernández, Víctor
Formula:
C 16 H 16 N 5 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:
-1161.73611261
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-19.9390
0.9296
3.0646
20.1946
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-58.6738
-66.3842
-156.7618
-2.1294
-2.3675
1.8621
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1161.73611261
Eh
Zero-point correction
0.304963
Eh
Thermal correction to Energy
0.326145
Eh
Thermal correction to Enthalpy
0.327089
Eh
Thermal correction to Gibbs Free Energy
0.255665
Eh
Sum of electronic and zero-point Energies
-1161.431150
Eh
Sum of electronic and thermal Energies
-1161.409968
Eh
Sum of electronic and thermal Enthalpies
-1161.409024
Eh
Sum of electronic and thermal Free Energies
-1161.480448
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-437.3907
36.5376
41.6740
77.1623
82.8291
92.4974
105.5479
128.6689
148.8526
155.7804
168.5298
197.5388
209.2114
240.8758
246.7850
250.9630
256.0030
277.9594
305.8533
321.4531
326.9952
330.6171
336.3519
352.1227
353.5193
403.4270
436.3412
458.4776
475.3070
477.4566
520.8042
539.9087
544.2326
548.1832
585.3562
600.7633
628.1456
655.9924
669.0193
695.3310
719.3774
722.1704
724.8362
749.4064
761.1064
762.8643
787.7141
797.8362
807.7317
812.7279
826.0767
835.0057
881.1757
881.9823
920.4928
924.6163
945.6232
983.2045
1001.5698
1006.2619
1014.5212
1020.0021
1022.8837
1068.2923
1086.7101
1098.3833
1100.0847
1111.3341
1123.2732
1162.4307
1164.7113
1170.2036
1176.2689
1207.7462
1220.6357
1293.1076
1327.1645
1342.4678
1355.9676
1359.2428
1407.6697
1409.3379
1414.1946
1436.1466
1442.8782
1464.4928
1466.2639
1530.0031
1541.1565
1553.0846
1613.8069
1621.0755
1624.8304
1647.2978
1652.7434
1661.1566
1686.4970
1689.8529
3082.5290
3202.3006
3208.8611
3215.5129
3215.6148
3217.2412
3226.1334
3229.5925
3231.2912
3231.4481
3232.5709
3237.5525
3269.1801
3293.7371
3667.5170
3679.4487
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-19.8430
0.9405
2.5613
20.0298
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-58.4084
-66.7220
-156.5052
-2.1398
-2.2600
1.7755
Report data
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