GENERAL INFO
Title:
000117193
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89708
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 22 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:
-841.756454708
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7583
-3.4601
-3.7904
5.1879
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.6021
-107.1849
-107.7282
-6.8879
-4.7297
-3.4638
JOB
|
Energies
Energy
Value
Units
SCF Done:
-841.756417368
Eh
Zero-point correction
0.329611
Eh
Thermal correction to Energy
0.349974
Eh
Thermal correction to Enthalpy
0.350918
Eh
Thermal correction to Gibbs Free Energy
0.277729
Eh
Sum of electronic and zero-point Energies
-841.426807
Eh
Sum of electronic and thermal Energies
-841.406443
Eh
Sum of electronic and thermal Enthalpies
-841.405499
Eh
Sum of electronic and thermal Free Energies
-841.478689
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-14.7181
8.9987
22.4129
38.3942
43.3102
46.6029
68.8747
100.0600
105.6731
160.6784
161.1258
173.0645
187.9110
201.7123
216.9819
221.2588
235.0124
248.8163
274.1569
296.7466
320.6657
330.4274
379.0798
393.8042
432.2616
461.3858
470.3451
487.9276
509.2655
520.6503
530.4153
536.0574
612.9309
689.5870
700.1569
704.0730
745.1137
781.0574
831.8887
846.9939
875.1779
902.0462
917.6186
921.0881
940.1091
948.2800
960.6785
965.2857
1011.1091
1016.7940
1045.6014
1056.9633
1063.3043
1064.7274
1139.9282
1150.2206
1154.9884
1186.5111
1191.9618
1206.7273
1213.3790
1236.1898
1285.6500
1287.1772
1304.9771
1311.0069
1345.5036
1350.7435
1362.0611
1375.3010
1376.2412
1390.3785
1393.5554
1395.1416
1457.6085
1459.8904
1463.7786
1467.2600
1471.5489
1473.2218
1480.2473
1481.7335
1484.4570
1486.3636
1494.7680
1495.6070
1587.7401
1662.8113
1685.8074
2976.2323
2979.7882
2980.8566
2981.9672
2989.3313
2996.6553
2999.4417
3019.8580
3047.3546
3050.7154
3058.6256
3069.8157
3071.4846
3076.7041
3079.5612
3080.8569
3093.3338
3095.9698
3099.1872
3559.6700
3561.9399
3717.9289
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7610
0.5202
-5.1052
5.1877
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.6706
-104.0714
-111.2294
-2.7954
8.1118
0.8466
Report data
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