GENERAL INFO
Title:
000081388
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/50047
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 14 N 2 O 4
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:
-836.803440137
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.6647
0.5242
-1.8907
5.9949
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.3051
-92.0944
-99.2386
9.4628
-10.7470
-3.3133
JOB
|
Energies
Energy
Value
Units
SCF Done:
-836.803445296
Eh
Zero-point correction
0.243318
Eh
Thermal correction to Energy
0.259047
Eh
Thermal correction to Enthalpy
0.259991
Eh
Thermal correction to Gibbs Free Energy
0.199272
Eh
Sum of electronic and zero-point Energies
-836.560127
Eh
Sum of electronic and thermal Energies
-836.544399
Eh
Sum of electronic and thermal Enthalpies
-836.543454
Eh
Sum of electronic and thermal Free Energies
-836.604173
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.1697
43.8392
68.3914
77.2470
120.2627
123.8091
139.5363
199.5461
217.1595
222.4345
234.8893
262.2325
286.2736
315.4112
338.3784
382.3671
431.1448
439.3495
453.6563
461.5279
501.8891
544.4501
599.2981
627.3090
631.3389
664.9726
684.2070
715.9570
751.3993
790.5129
810.5064
824.6485
835.1444
853.2512
917.0022
924.2046
964.0053
996.9231
1016.7493
1034.6177
1051.9554
1077.9071
1081.7902
1103.2065
1105.6346
1142.9634
1161.7228
1171.0491
1192.3164
1204.0974
1221.0855
1252.3294
1258.1367
1272.3749
1285.7061
1325.8595
1336.6424
1346.2664
1359.6457
1369.6869
1377.8382
1397.3169
1428.8073
1443.2662
1447.6949
1450.7166
1452.7339
1455.5096
1461.4533
1473.5352
1500.4181
1543.4336
1623.6251
2939.6321
2944.2090
2957.5809
2961.8162
2987.8766
3072.1279
3087.4901
3090.4071
3097.7104
3100.3629
3130.0170
3161.6311
3179.6886
3182.9398
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.6078
1.1173
-1.8007
5.9948
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.1706
-92.7594
-100.0429
13.5709
-9.2491
-1.2961
Report data
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