GENERAL INFO
Title:
000226046
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192663
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C11H7NO3
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:
-702.827248241
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9377
2.2718
0.0071
2.4577
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.3493
-70.4808
-87.8979
-5.6599
-1.3222
2.0206
JOB
|
Energies
Energy
Value
Units
SCF Done:
-702.827250196
Eh
Zero-point correction
0.154922
Eh
Thermal correction to Energy
0.166752
Eh
Thermal correction to Enthalpy
0.167696
Eh
Thermal correction to Gibbs Free Energy
0.115866
Eh
Sum of electronic and zero-point Energies
-702.672328
Eh
Sum of electronic and thermal Energies
-702.660499
Eh
Sum of electronic and thermal Enthalpies
-702.659554
Eh
Sum of electronic and thermal Free Energies
-702.711384
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.7265
51.8977
103.3129
148.0874
182.2101
188.4181
238.6371
251.6946
321.9130
359.9356
396.4613
438.2082
467.1269
479.8976
525.9603
540.9817
574.7798
627.0551
675.9844
705.2339
744.7690
746.3512
781.5104
817.0792
835.5804
842.3913
854.0590
942.4863
952.0311
983.8871
997.6241
1016.1572
1050.4999
1079.0820
1108.9430
1174.1203
1189.8939
1198.5410
1201.9509
1232.5632
1258.9615
1355.5230
1366.4981
1382.0973
1403.7106
1424.1299
1430.7837
1454.1229
1523.0782
1566.3001
1580.7660
1607.7325
1626.1051
2929.3361
3145.0793
3154.3995
3163.3770
3175.1448
3188.9367
3202.9698
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9392
2.2712
-0.0017
2.4577
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.3438
-70.4303
-87.8246
-5.4851
-0.6503
2.1819
Report data
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