GENERAL INFO
Title:
000124476
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90782
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 9 N 1 O 3
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:
-666.014776768
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7909
3.0713
1.5907
4.4443
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.5013
-71.7663
-83.8858
2.8952
-3.9483
5.0416
JOB
|
Energies
Energy
Value
Units
SCF Done:
-666.014799350
Eh
Zero-point correction
0.171308
Eh
Thermal correction to Energy
0.183580
Eh
Thermal correction to Enthalpy
0.184524
Eh
Thermal correction to Gibbs Free Energy
0.132384
Eh
Sum of electronic and zero-point Energies
-665.843491
Eh
Sum of electronic and thermal Energies
-665.831220
Eh
Sum of electronic and thermal Enthalpies
-665.830275
Eh
Sum of electronic and thermal Free Energies
-665.882415
Eh
IR spectrum
Selected frequency:
.... select ....
Base
68.7766
70.0834
84.6873
125.3889
132.2307
156.7584
226.2118
251.4038
252.7601
341.8197
371.4315
418.6445
430.3513
524.6294
541.8766
565.6787
574.7944
593.5517
604.4854
626.7052
710.7071
742.8645
756.7626
765.3773
769.9734
833.0342
868.3923
885.3944
938.7764
950.1451
987.9434
1008.8120
1023.9295
1095.9269
1102.0484
1123.1635
1139.2120
1151.0782
1170.3965
1241.7905
1262.9400
1315.1463
1338.2523
1377.6444
1403.1848
1418.5083
1443.2689
1444.9915
1468.1580
1480.8752
1510.7961
1584.6013
1628.1125
1654.1736
2987.7745
3093.8815
3134.1404
3137.3511
3150.0573
3166.4474
3178.0207
3255.8582
3533.4545
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2481
-2.6438
1.4880
4.4445
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.1149
-71.2576
-84.2782
2.9215
4.3999
-4.0321
Report data
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