GENERAL INFO
Title:
000115456
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89975
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 17 N 1 O 5
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:
-897.225667496
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1062
-3.0350
-0.1068
3.2321
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.4971
-102.7774
-101.4031
0.5387
-1.7629
-9.3075
JOB
|
Energies
Energy
Value
Units
SCF Done:
-897.225607179
Eh
Zero-point correction
0.278117
Eh
Thermal correction to Energy
0.297610
Eh
Thermal correction to Enthalpy
0.298554
Eh
Thermal correction to Gibbs Free Energy
0.229805
Eh
Sum of electronic and zero-point Energies
-896.947490
Eh
Sum of electronic and thermal Energies
-896.927997
Eh
Sum of electronic and thermal Enthalpies
-896.927053
Eh
Sum of electronic and thermal Free Energies
-896.995802
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.0960
35.4058
54.3952
64.4566
78.9793
83.5216
89.0789
112.3793
128.6608
174.0807
194.6071
212.9094
221.4520
245.8978
253.0224
274.8674
284.1697
298.8148
326.3092
370.7561
373.8469
402.6105
428.4418
430.5638
447.4976
466.3352
516.2737
522.9740
561.3685
602.3537
616.0134
634.3060
682.2888
692.8712
709.3565
748.9553
790.8975
802.0683
828.9721
843.8653
862.4929
894.3140
922.0108
934.1154
946.6660
976.7425
984.4890
995.8983
1025.6345
1050.1419
1075.4942
1085.6934
1115.0462
1123.1150
1134.0980
1148.5980
1152.9311
1173.5258
1181.8098
1184.0972
1206.3051
1250.4965
1269.7745
1285.8944
1302.5677
1316.4681
1324.0316
1329.2972
1375.0672
1384.3625
1391.0729
1395.9016
1411.8981
1439.5305
1463.1448
1472.4207
1475.9363
1493.2009
1606.3856
1611.9582
1612.7012
1644.7685
2924.8308
2955.1576
2967.3456
2990.3231
3007.9316
3067.0389
3110.6962
3110.8431
3117.6738
3134.5286
3155.0998
3176.6392
3470.2537
3502.7363
3508.5882
3576.8461
3634.8547
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4220
2.8854
-0.3106
3.2318
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.4277
-103.3853
-101.3379
-0.9009
2.8750
-9.3652
Report data
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