GENERAL INFO
Title:
000066123
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39640
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 16 N 4
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:
-532.679463544
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
0.0001
-0.0001
0.0001
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.6507
-76.8714
-76.8714
-0.0005
-0.0003
0.0000
JOB
|
Energies
Energy
Value
Units
SCF Done:
-532.679191344
Eh
Zero-point correction
0.247473
Eh
Thermal correction to Energy
0.256998
Eh
Thermal correction to Enthalpy
0.257943
Eh
Thermal correction to Gibbs Free Energy
0.213251
Eh
Sum of electronic and zero-point Energies
-532.431719
Eh
Sum of electronic and thermal Energies
-532.422193
Eh
Sum of electronic and thermal Enthalpies
-532.421249
Eh
Sum of electronic and thermal Free Energies
-532.465940
Eh
IR spectrum
Selected frequency:
.... select ....
Base
49.6540
189.2741
267.8140
268.5566
318.9922
331.9872
390.5118
399.0456
400.5055
438.2166
443.6909
546.6128
547.5298
600.5368
602.4818
611.1524
751.1210
769.8842
770.1996
839.5156
853.6535
854.4794
873.6261
882.2656
899.8286
935.8384
971.4148
988.3384
989.8702
1008.7663
1039.2781
1039.8886
1097.8796
1123.5396
1130.3932
1131.1172
1160.3696
1222.7216
1258.4891
1259.4558
1288.5976
1288.9603
1304.1666
1308.7613
1318.2096
1318.8152
1319.9866
1332.8579
1333.4540
1348.3105
1357.2275
1358.4905
1359.2812
1377.6009
1431.0813
1434.7150
1435.6382
1438.5199
1459.4237
1460.2838
1466.8799
1471.7611
2972.3245
2972.4850
2976.0018
2978.3609
2979.5672
2980.0386
2985.3136
2993.3656
3023.1484
3024.9636
3038.2183
3038.5085
3039.8971
3045.2010
3054.4601
3054.6367
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0006
-0.0003
0.0004
0.0008
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.8462
-76.4083
-68.1457
-0.1139
-0.4932
2.0158
Report data
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