GENERAL INFO
Title:
000248889
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/150223
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C15H12N2O3
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:
-912.717142662
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9113
-1.5124
0.9034
2.5993
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.5168
-102.3292
-115.3773
-0.9384
-0.0557
2.2675
JOB
|
Energies
Energy
Value
Units
SCF Done:
-912.717139437
Eh
Zero-point correction
0.238848
Eh
Thermal correction to Energy
0.254431
Eh
Thermal correction to Enthalpy
0.255375
Eh
Thermal correction to Gibbs Free Energy
0.192785
Eh
Sum of electronic and zero-point Energies
-912.478292
Eh
Sum of electronic and thermal Energies
-912.462708
Eh
Sum of electronic and thermal Enthalpies
-912.461764
Eh
Sum of electronic and thermal Free Energies
-912.524355
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-13.0176
21.0357
29.1698
40.8185
54.4232
70.0632
118.8777
131.3504
153.3452
203.6645
245.4149
275.5461
299.6032
320.6747
367.4119
416.6652
471.5697
497.0118
579.8772
588.6447
592.2349
592.7498
624.4821
648.7495
680.0488
718.0200
719.8200
728.2150
730.4908
777.4621
802.8826
820.6739
826.5212
833.3570
840.9677
868.7400
869.8473
870.9713
879.0872
880.7717
890.0827
893.3252
902.2679
920.4072
948.7558
955.7810
999.4137
999.8144
1013.5050
1029.8652
1039.8332
1044.2022
1046.6761
1108.8591
1129.9196
1132.5481
1142.5243
1150.3955
1163.1751
1200.2819
1207.2953
1216.4373
1219.1389
1233.8280
1285.9526
1295.7335
1332.0836
1354.1750
1358.9124
1384.0417
1418.6107
1479.0317
1484.4468
1490.8189
1545.7350
1577.7412
1592.8120
1630.2718
2999.1174
3038.7002
3215.7581
3220.6611
3226.2759
3231.1048
3245.8014
3246.7799
3266.9462
3268.3373
3270.5006
3602.0194
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9384
1.4775
-0.9030
2.5992
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.4196
-102.3260
-115.5610
1.0475
-0.3344
2.1614
Report data
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