GENERAL INFO
Title:
000053604
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35232
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 13 N 3 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:
-816.840937127
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.9364
-1.2861
1.4063
9.1373
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.3040
-107.8023
-103.7232
-20.8953
-10.3799
-0.9648
JOB
|
Energies
Energy
Value
Units
SCF Done:
-816.840943426
Eh
Zero-point correction
0.239358
Eh
Thermal correction to Energy
0.255919
Eh
Thermal correction to Enthalpy
0.256863
Eh
Thermal correction to Gibbs Free Energy
0.191288
Eh
Sum of electronic and zero-point Energies
-816.601585
Eh
Sum of electronic and thermal Energies
-816.585025
Eh
Sum of electronic and thermal Enthalpies
-816.584080
Eh
Sum of electronic and thermal Free Energies
-816.649655
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.7823
25.5195
41.7044
53.4253
58.1939
65.9787
81.4999
111.3642
148.1732
184.9036
228.6412
294.3875
297.5372
328.0763
334.5494
374.5371
409.0880
461.7176
489.7131
546.2715
571.0321
598.1242
614.2208
628.2899
650.8623
656.4046
660.0453
720.6793
729.6261
743.2513
764.4140
801.7637
832.6469
842.0179
846.4570
855.8525
879.1367
929.2571
951.9165
973.7062
993.1135
993.2781
999.0017
1008.2780
1016.2269
1040.5263
1057.0050
1107.7700
1126.5101
1167.1102
1188.1951
1216.3015
1224.7248
1236.9228
1267.7138
1270.9162
1309.5813
1322.6669
1348.6089
1363.5907
1367.1424
1391.4619
1425.5103
1436.0282
1448.8594
1462.3196
1470.2508
1482.5584
1484.5613
1511.4806
1577.8510
1599.0756
1624.3849
1633.0913
2988.2790
2997.9418
3049.2212
3097.8982
3102.7860
3117.8395
3145.0502
3161.7418
3196.5799
3225.4669
3226.6525
3254.5532
3529.6548
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.9356
1.4163
1.2812
9.1374
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.9119
-107.5220
-104.0268
-19.8267
12.6918
1.4209
Report data
This HTML file