GENERAL INFO
Title:
000081325
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/50054
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 10 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:
-573.905961523
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4863
-2.9624
0.1077
3.0040
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.4672
-69.5973
-68.5288
1.4373
2.7629
0.4316
JOB
|
Energies
Energy
Value
Units
SCF Done:
-573.905944312
Eh
Zero-point correction
0.171349
Eh
Thermal correction to Energy
0.183191
Eh
Thermal correction to Enthalpy
0.184135
Eh
Thermal correction to Gibbs Free Energy
0.132504
Eh
Sum of electronic and zero-point Energies
-573.734596
Eh
Sum of electronic and thermal Energies
-573.722753
Eh
Sum of electronic and thermal Enthalpies
-573.721809
Eh
Sum of electronic and thermal Free Energies
-573.773440
Eh
IR spectrum
Selected frequency:
.... select ....
Base
42.5270
67.8441
80.0328
101.0666
125.4008
152.8538
202.1809
273.9871
299.0561
315.2823
368.2209
408.1889
419.1231
472.9090
507.2501
620.4788
630.2585
682.3343
736.1209
753.7357
804.6345
849.9364
869.4143
922.2772
955.9776
981.4154
989.1854
1001.0852
1012.9307
1068.7880
1114.7877
1116.3090
1148.7310
1160.7742
1182.4369
1210.4600
1252.7618
1288.6575
1314.1704
1358.6888
1394.3847
1408.9238
1424.2799
1451.7000
1463.6061
1464.3956
1498.3800
1575.6730
1619.8535
1624.7986
2957.3159
3003.4840
3047.1381
3104.3101
3124.7554
3144.9478
3147.5491
3164.8146
3176.3194
3554.4298
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6175
-2.8119
0.8586
3.0042
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.4404
-69.6066
-68.7372
1.9752
2.3579
0.6677
Report data
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