GENERAL INFO
Title:
000119209
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89205
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 14 N 2 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:
-874.034775839
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.0117
-1.6132
3.4360
6.2870
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.6836
-92.3738
-100.3157
-0.2289
15.8584
-3.4904
JOB
|
Energies
Energy
Value
Units
SCF Done:
-874.034744801
Eh
Zero-point correction
0.241714
Eh
Thermal correction to Energy
0.258351
Eh
Thermal correction to Enthalpy
0.259295
Eh
Thermal correction to Gibbs Free Energy
0.197103
Eh
Sum of electronic and zero-point Energies
-873.793031
Eh
Sum of electronic and thermal Energies
-873.776394
Eh
Sum of electronic and thermal Enthalpies
-873.775449
Eh
Sum of electronic and thermal Free Energies
-873.837642
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.6376
40.8585
63.5691
97.2434
116.6935
123.2394
136.2770
158.0007
182.0751
196.7156
241.6054
269.5511
274.5834
289.4241
296.9214
322.1334
333.6791
378.7310
385.0625
426.4502
456.8066
468.9197
500.1141
552.4052
611.6136
659.5577
704.3698
713.3661
716.8011
738.3608
761.6498
777.0508
805.8236
831.4607
862.1427
930.5455
941.5598
948.2107
970.1449
983.3939
1010.6985
1037.4262
1046.3166
1055.2168
1062.2176
1077.7362
1091.1036
1133.5185
1159.9911
1177.0312
1200.6149
1226.4135
1229.5359
1249.3914
1253.2927
1270.8869
1289.6484
1311.9438
1336.1965
1337.8687
1360.9604
1370.4871
1381.0622
1403.1001
1411.3906
1413.5113
1452.8823
1458.2752
1465.1021
1473.5415
1611.6313
1626.1585
1655.2278
2935.9262
2972.9561
2984.6785
2991.4564
3036.5152
3059.8690
3063.8583
3094.2039
3095.7547
3108.4989
3148.9883
3525.2262
3567.9937
3574.2159
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.6751
1.8633
3.7678
6.2869
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.5659
-93.7194
-99.3187
4.0739
-13.6153
4.9556
Report data
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