GENERAL INFO
Title:
000066319
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39531
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 8 N 2 O 1
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:
-569.836227315
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.9102
-2.5967
-0.6919
5.5975
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.2038
-75.7226
-73.7497
0.6707
0.1045
1.0861
JOB
|
Energies
Energy
Value
Units
SCF Done:
-569.836269302
Eh
Zero-point correction
0.158170
Eh
Thermal correction to Energy
0.168234
Eh
Thermal correction to Enthalpy
0.169178
Eh
Thermal correction to Gibbs Free Energy
0.121615
Eh
Sum of electronic and zero-point Energies
-569.678099
Eh
Sum of electronic and thermal Energies
-569.668036
Eh
Sum of electronic and thermal Enthalpies
-569.667091
Eh
Sum of electronic and thermal Free Energies
-569.714654
Eh
IR spectrum
Selected frequency:
.... select ....
Base
53.7678
73.6947
109.5250
149.6564
221.7778
240.0895
309.1307
381.0829
406.7407
455.8812
560.3601
612.2398
615.1458
643.3519
672.2764
698.9808
712.5080
746.7069
797.0758
809.2141
856.9353
866.9315
869.0923
885.0701
948.6289
988.7838
990.4859
996.2065
1007.6874
1026.5595
1049.4041
1088.5953
1098.3182
1172.2530
1177.1559
1193.4971
1221.6604
1236.9316
1272.6684
1322.8663
1347.2895
1385.4718
1435.8103
1437.1025
1480.3462
1485.2750
1578.3858
1604.1161
1610.3394
3133.8753
3143.1418
3153.2038
3162.8649
3173.3098
3232.6687
3257.2453
3269.3902
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.8195
-2.7485
0.7409
5.5974
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.2037
-73.6283
-75.8014
0.3073
-0.3508
1.3420
Report data
This HTML file