GENERAL INFO
Title:
000119127
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89249
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 14 N 2 O 2
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:
-724.739649002
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0750
1.3523
0.8863
2.6306
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.4702
-90.6936
-98.6346
4.2187
-6.9702
3.5370
JOB
|
Energies
Energy
Value
Units
SCF Done:
-724.739644783
Eh
Zero-point correction
0.240430
Eh
Thermal correction to Energy
0.255676
Eh
Thermal correction to Enthalpy
0.256621
Eh
Thermal correction to Gibbs Free Energy
0.197337
Eh
Sum of electronic and zero-point Energies
-724.499215
Eh
Sum of electronic and thermal Energies
-724.483968
Eh
Sum of electronic and thermal Enthalpies
-724.483024
Eh
Sum of electronic and thermal Free Energies
-724.542307
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.0348
48.6589
66.9375
77.4631
99.1374
117.2827
153.7244
185.5545
222.7666
242.1519
256.6016
262.5337
298.1017
339.9865
343.5993
377.0027
403.2624
471.7552
487.4325
534.3282
580.6351
614.7537
635.5531
670.8627
689.0546
696.7113
705.1744
723.5938
769.3932
773.9739
845.5814
851.9378
915.1382
921.7203
966.3498
976.6936
989.5466
997.3605
1007.1285
1027.6975
1060.0264
1078.4287
1091.0232
1104.3562
1131.4205
1150.0558
1174.2856
1193.8295
1202.1729
1214.1116
1259.8043
1285.7252
1319.7585
1323.5071
1354.5013
1371.4459
1380.6673
1395.4905
1434.3333
1438.6147
1462.1932
1471.0989
1479.5029
1481.0944
1484.4092
1485.4649
1591.4029
1609.9057
1649.5198
1716.0733
2980.6159
3000.5817
3001.5109
3055.3171
3076.5847
3090.3804
3092.9125
3119.7773
3126.6737
3135.4203
3148.2751
3156.6576
3168.2325
3608.0350
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.1494
1.5099
0.1326
2.6301
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.8204
-89.5514
-100.1792
0.4038
-7.9999
-1.4555
Report data
This HTML file