GENERAL INFO
Title:
000056081
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36709
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 11 N 1 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-554.051786744
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2496
2.2998
1.1177
2.8460
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-63.5316
-63.5053
-71.7132
7.0376
8.4168
5.0522
JOB
|
Energies
Energy
Value
Units
SCF Done:
-554.051751088
Eh
Zero-point correction
0.183172
Eh
Thermal correction to Energy
0.195438
Eh
Thermal correction to Enthalpy
0.196382
Eh
Thermal correction to Gibbs Free Energy
0.144604
Eh
Sum of electronic and zero-point Energies
-553.868579
Eh
Sum of electronic and thermal Energies
-553.856313
Eh
Sum of electronic and thermal Enthalpies
-553.855369
Eh
Sum of electronic and thermal Free Energies
-553.907147
Eh
IR spectrum
Selected frequency:
.... select ....
Base
55.5972
63.2128
82.4862
120.5133
161.1032
170.2118
175.7052
207.7996
290.1454
297.8708
329.1536
413.3739
430.9253
507.6509
514.7561
527.9836
571.6920
593.7400
598.5069
629.5600
724.5504
769.4243
784.6014
804.8569
889.1231
916.1677
948.2048
978.2139
998.0167
1047.2812
1056.9951
1085.4832
1114.6532
1150.7136
1159.9430
1178.8662
1211.7751
1259.8745
1339.8183
1366.5400
1395.9006
1407.6438
1447.5287
1449.6431
1452.0618
1460.6765
1480.9973
1487.9290
1577.5496
1590.9122
1594.3917
1627.5478
2964.6895
2979.4136
3061.2797
3073.5125
3099.6833
3121.0779
3122.5996
3132.9016
3159.3638
3515.6945
3673.1338
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9293
-2.5489
0.8588
2.8457
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.0943
-63.4689
-73.5551
7.9392
-7.4808
-2.6292
Report data
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