GENERAL INFO
Title:
000117594
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89432
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 20 N 4 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:
-873.748454965
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3821
-1.0399
0.1585
1.1191
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.5740
-96.3032
-109.6102
2.4912
5.4786
-4.3412
JOB
|
Energies
Energy
Value
Units
SCF Done:
-873.748458870
Eh
Zero-point correction
0.307449
Eh
Thermal correction to Energy
0.328744
Eh
Thermal correction to Enthalpy
0.329688
Eh
Thermal correction to Gibbs Free Energy
0.252759
Eh
Sum of electronic and zero-point Energies
-873.441010
Eh
Sum of electronic and thermal Energies
-873.419715
Eh
Sum of electronic and thermal Enthalpies
-873.418771
Eh
Sum of electronic and thermal Free Energies
-873.495700
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.6777
9.3574
27.6188
42.7515
63.6320
69.1087
78.7792
99.5538
117.9820
150.6568
158.0622
172.3687
186.9623
211.7578
217.8095
219.3845
224.3351
230.4536
237.3062
257.3276
258.7571
302.6489
305.4057
322.2722
367.4102
443.3293
502.1129
522.6959
548.6583
574.6006
580.8268
685.9579
699.9085
712.2445
712.6121
730.9604
734.2136
739.7317
801.2596
859.1282
873.8374
904.1588
912.7338
920.9346
935.5004
959.7755
987.3631
992.0665
994.7805
1052.9617
1070.6030
1099.6964
1144.7135
1156.1959
1165.2292
1179.0879
1224.8178
1236.6084
1243.9586
1252.5363
1254.4688
1277.4203
1285.0233
1285.2404
1309.5818
1319.7977
1352.1667
1360.6024
1362.7118
1385.0941
1391.2299
1441.2735
1448.3191
1457.2770
1469.1659
1471.5494
1475.4570
1478.3314
1479.2102
1486.2646
1490.5883
1656.3648
1658.6397
1683.4748
1683.7017
2962.9231
2973.5771
2981.4847
2984.6391
3006.6118
3014.8144
3019.6403
3039.8818
3072.1671
3073.9868
3076.9420
3081.8211
3083.0001
3092.1254
3412.5322
3412.5809
3532.7312
3532.8161
3571.7047
3572.1957
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4662
-1.0096
0.1238
1.1189
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.5721
-96.2169
-110.7012
2.1791
4.5755
-4.1274
Report data
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