GENERAL INFO
Title:
000145451
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87257
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 18 N 6
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1023.83075401
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0002
0.0000
-0.3258
0.3258
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.0547
-123.7517
-147.1899
14.5177
0.0035
0.0034
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1023.83077996
Eh
Zero-point correction
0.333048
Eh
Thermal correction to Energy
0.353502
Eh
Thermal correction to Enthalpy
0.354446
Eh
Thermal correction to Gibbs Free Energy
0.282654
Eh
Sum of electronic and zero-point Energies
-1023.497732
Eh
Sum of electronic and thermal Energies
-1023.477278
Eh
Sum of electronic and thermal Enthalpies
-1023.476334
Eh
Sum of electronic and thermal Free Energies
-1023.548126
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.2672
27.0157
37.5738
44.0062
80.4926
98.0712
113.3379
118.7171
175.2410
186.7471
187.5796
195.5013
196.1868
216.3590
263.0365
268.0812
280.7056
300.7851
313.9944
330.0410
408.5517
410.9591
432.5140
439.2294
486.5608
524.9690
543.8396
560.6758
565.0144
569.8736
575.1776
594.4732
625.6448
644.8825
667.0518
671.3166
697.0482
722.9195
728.1597
728.6003
738.4981
738.6362
758.6591
781.2617
814.4866
838.4095
838.6029
895.7509
907.2461
907.2881
920.1035
927.1726
948.3226
960.1154
960.1443
1002.7021
1011.8935
1011.9722
1038.1073
1051.8922
1086.1485
1087.4823
1101.1077
1116.7183
1130.6088
1132.9077
1166.2932
1167.2808
1178.4860
1206.4420
1213.6022
1237.4167
1283.8840
1286.2580
1323.6612
1327.2274
1334.2218
1339.2820
1360.2767
1360.4964
1382.9798
1389.0346
1391.1839
1401.1516
1421.5888
1435.1024
1461.7386
1462.3585
1467.1084
1467.5716
1471.6904
1472.3082
1484.8629
1485.1786
1488.6621
1494.6976
1558.0150
1610.1084
1613.4795
1620.4839
1632.8320
1634.8431
2991.4026
2991.4782
3011.5121
3011.6501
3069.6047
3069.6272
3090.5094
3090.5600
3103.8050
3103.8325
3134.5132
3134.5505
3148.0021
3148.0066
3165.4482
3165.5489
3183.8574
3183.8799
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0002
0.0000
0.3257
0.3257
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.3656
-124.4400
-147.2118
-14.4849
0.0036
-0.0034
Report data
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