GENERAL INFO
Title:
000117247
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89659
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 20 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:
-802.505598008
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3127
1.8563
-3.3178
4.0220
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.7429
-92.7879
-93.7700
-13.4902
-0.7419
9.0177
JOB
|
Energies
Energy
Value
Units
SCF Done:
-802.505583311
Eh
Zero-point correction
0.303343
Eh
Thermal correction to Energy
0.322939
Eh
Thermal correction to Enthalpy
0.323883
Eh
Thermal correction to Gibbs Free Energy
0.251485
Eh
Sum of electronic and zero-point Energies
-802.202240
Eh
Sum of electronic and thermal Energies
-802.182645
Eh
Sum of electronic and thermal Enthalpies
-802.181700
Eh
Sum of electronic and thermal Free Energies
-802.254099
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.7481
18.8762
25.2805
39.5160
40.3712
54.3518
92.3688
100.8869
128.2848
152.1729
156.7324
179.7946
212.4818
218.6448
225.7940
232.2065
251.1674
260.6432
369.8804
383.8963
391.2490
449.5389
485.5710
492.7676
498.7611
510.6997
514.3754
515.3168
552.1263
614.2246
630.2488
705.0089
705.4994
732.1640
773.2099
834.5708
839.5697
862.3156
879.2688
897.7618
935.6227
980.5077
987.9108
1007.7638
1017.7411
1040.8804
1052.5238
1055.8496
1057.9502
1082.4727
1115.8850
1131.4652
1163.0087
1168.0970
1206.2447
1225.2856
1233.0229
1266.0411
1284.0305
1289.8252
1302.0882
1302.7356
1322.0867
1335.2393
1350.4929
1358.1746
1380.6501
1385.4033
1389.1516
1397.4063
1463.6134
1472.7652
1477.3621
1477.7612
1480.6855
1485.4991
1488.6251
1490.8823
1586.7329
1588.8026
1683.4405
1685.9413
2956.8188
2970.2721
2972.1678
2973.5276
2980.6406
3000.1994
3006.4217
3007.5813
3019.1634
3028.6099
3064.8381
3068.2280
3070.1101
3071.7617
3075.2751
3079.9889
3558.8031
3559.4713
3717.0162
3718.2530
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9153
1.4588
-3.2216
4.0218
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.8355
-98.9765
-93.7326
-12.2936
-2.8597
9.6735
Report data
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