GENERAL INFO
Title:
000113295
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87670
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 9 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-607.237346425
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.4380
2.3505
0.0016
6.8536
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-15.1281
-64.0203
-72.9307
5.8415
-0.0103
0.0021
JOB
|
Energies
Energy
Value
Units
SCF Done:
-607.237371147
Eh
Zero-point correction
0.165431
Eh
Thermal correction to Energy
0.177754
Eh
Thermal correction to Enthalpy
0.178698
Eh
Thermal correction to Gibbs Free Energy
0.125556
Eh
Sum of electronic and zero-point Energies
-607.071940
Eh
Sum of electronic and thermal Energies
-607.059618
Eh
Sum of electronic and thermal Enthalpies
-607.058673
Eh
Sum of electronic and thermal Free Energies
-607.111815
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.4232
61.9184
70.3309
83.3996
131.1084
161.2001
220.3592
248.2511
257.2567
279.8139
346.1818
387.5273
426.9371
458.0357
541.2238
548.9476
555.5802
628.9291
643.7561
744.0255
749.1142
795.7244
796.5691
825.0983
835.0308
871.0189
995.0407
998.7904
1006.6940
1011.1147
1082.0214
1114.5542
1122.9151
1131.8625
1153.0176
1189.4978
1246.2862
1252.5397
1303.4179
1358.1694
1379.5098
1408.2819
1427.4897
1451.3620
1465.2645
1465.6148
1480.7039
1533.0875
1589.4233
1599.6030
2096.7183
3005.7630
3021.7524
3085.4586
3101.8715
3119.4632
3164.7583
3174.0548
3183.3060
3192.8238
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.2735
-2.4147
-0.0002
7.6639
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-12.2431
-64.4555
-72.9311
4.0848
-0.0002
-0.0002
Report data
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