GENERAL INFO
Title:
000109496
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85229
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 12 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-705.685847189
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5665
-0.9973
0.3096
1.8826
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-51.0691
-59.8806
-86.2439
-1.8001
3.0287
-0.5649
JOB
|
Energies
Energy
Value
Units
SCF Done:
-705.685841355
Eh
Zero-point correction
0.212547
Eh
Thermal correction to Energy
0.225448
Eh
Thermal correction to Enthalpy
0.226392
Eh
Thermal correction to Gibbs Free Energy
0.171898
Eh
Sum of electronic and zero-point Energies
-705.473294
Eh
Sum of electronic and thermal Energies
-705.460393
Eh
Sum of electronic and thermal Enthalpies
-705.459449
Eh
Sum of electronic and thermal Free Energies
-705.513943
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1.7166
33.9821
60.4367
74.1948
87.9492
128.6856
172.1115
188.4311
263.2104
270.0799
295.0354
354.8608
422.6731
444.8324
478.8899
518.3613
525.4681
557.0512
564.0834
608.8876
642.8958
658.7721
659.4396
728.2899
736.6222
767.4894
782.5475
824.7255
866.9545
872.5177
903.9075
959.4996
988.0688
1003.7306
1006.4705
1032.5436
1039.5747
1049.3188
1075.0025
1095.7536
1140.0893
1150.3712
1183.3920
1202.3871
1243.4041
1256.2763
1284.7864
1308.7998
1333.2885
1348.2290
1380.4646
1406.3004
1411.9173
1438.8793
1448.2090
1454.7427
1456.5115
1467.4970
1487.8829
1543.6498
1606.9372
1635.2474
1657.8883
2997.8325
3011.6075
3044.6345
3081.0618
3085.0331
3112.6576
3132.4780
3165.5833
3176.2833
3187.7174
3199.1067
3512.8995
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2755
0.6870
-0.2746
2.3928
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-50.3971
-60.4264
-85.9165
1.3329
-3.0159
-3.1256
Report data
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