GENERAL INFO
Title:
1_R
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9255
Program:
Gaussian 09 EM64L-G09RevA.02
Author:
Fernández, Víctor
Formula:
C 16 H 16 N 5 Pt 1
Calculation type:
Geometry optimization Minimum
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
Atomic radii
UFF
Solvent
Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1011.53613937
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-14.6692
0.4613
1.2246
14.7274
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-60.2174
-46.6658
-144.8349
-1.4789
-9.8065
0.1340
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1011.53613937
Eh
Zero-point correction
0.299762
Eh
Thermal correction to Energy
0.319047
Eh
Thermal correction to Enthalpy
0.319991
Eh
Thermal correction to Gibbs Free Energy
0.253170
Eh
Sum of electronic and zero-point Energies
-1011.236377
Eh
Sum of electronic and thermal Energies
-1011.217093
Eh
Sum of electronic and thermal Enthalpies
-1011.216149
Eh
Sum of electronic and thermal Free Energies
-1011.282969
Eh
IR spectrum
Selected frequency:
.... select ....
Base
43.3255
47.2036
81.8468
105.8991
113.0448
165.5490
178.6537
188.9764
197.1587
214.2923
225.7110
227.5931
249.9027
251.0800
273.3241
294.8924
312.9981
327.2964
332.2849
338.0022
375.8531
437.9275
448.0182
449.0157
463.4228
469.5334
481.8635
514.6244
537.0300
540.8078
550.6827
580.9070
594.5418
635.7945
654.1180
658.2462
700.8291
716.1046
722.2777
729.5888
736.5727
763.7963
785.8009
791.0582
807.6958
829.7131
832.5491
878.4168
879.4463
916.7092
920.6336
970.4930
999.1176
1000.8045
1010.3512
1015.2912
1016.7954
1048.9176
1051.1614
1071.5373
1099.9855
1129.4837
1138.4374
1155.7814
1162.0683
1194.7549
1208.7191
1211.8790
1254.6935
1310.6038
1327.5757
1329.3983
1350.2957
1357.0938
1401.5239
1421.9856
1444.9583
1457.1348
1461.9961
1470.4073
1488.2793
1521.0197
1533.6786
1533.8218
1621.9978
1624.5401
1630.4753
1635.2670
1637.3618
1654.3741
1684.1906
1686.7681
2985.1491
3071.9023
3100.9158
3202.8155
3205.5017
3209.9523
3214.8219
3217.5226
3223.1189
3228.3988
3235.5116
3236.6606
3573.8027
3576.1940
3699.2548
3701.1241
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.9991
0.7154
3.1904
11.4748
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.5958
-58.2742
-152.0057
-1.2101
-5.1682
0.0408
Report data
This HTML file