GENERAL INFO
Title:
000105249
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86834
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 15 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:
-857.949581485
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2700
-1.9277
-1.9575
2.7606
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.0995
-107.4221
-97.9633
0.5780
-1.2190
-5.8199
JOB
|
Energies
Energy
Value
Units
SCF Done:
-857.949645273
Eh
Zero-point correction
0.249577
Eh
Thermal correction to Energy
0.267898
Eh
Thermal correction to Enthalpy
0.268842
Eh
Thermal correction to Gibbs Free Energy
0.200271
Eh
Sum of electronic and zero-point Energies
-857.700068
Eh
Sum of electronic and thermal Energies
-857.681747
Eh
Sum of electronic and thermal Enthalpies
-857.680803
Eh
Sum of electronic and thermal Free Energies
-857.749374
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.7414
33.0827
36.9723
45.4307
60.8972
77.4755
79.5486
95.6659
122.7188
149.0406
170.3867
191.0708
229.2630
241.6101
271.5023
303.2049
334.4057
344.3135
351.0736
393.8013
433.7918
455.3949
488.5023
498.8400
530.6977
537.9705
618.8139
633.1919
646.1458
759.6848
773.5865
774.8445
785.1473
798.0847
864.1172
872.2728
938.1576
960.5969
988.1703
993.1477
994.6506
996.3289
1001.5014
1003.6010
1020.0081
1059.7437
1061.9305
1078.1857
1089.4402
1123.3988
1131.7295
1185.1688
1205.4843
1257.0939
1270.9527
1272.6491
1288.4632
1288.7283
1347.7327
1356.7862
1358.3293
1368.5907
1391.7474
1408.0749
1411.0267
1411.5638
1449.1032
1452.8939
1469.6586
1477.6548
1614.6937
1623.6580
1626.4241
1640.7512
1641.1480
2936.6748
2983.6953
2988.1935
3027.0694
3027.9373
3053.9821
3066.9671
3101.2180
3101.9845
3105.5889
3106.6180
3161.9653
3164.0327
3221.7208
3222.7141
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2169
-2.6647
-0.6876
2.7606
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.1784
-110.0452
-95.2618
-0.4433
-1.6204
1.5064
Report data
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