GENERAL INFO
Title:
000117200
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89701
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 24 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:
-881.006502698
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3282
0.1145
-0.0979
0.3612
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.3808
-101.7185
-116.6038
3.2041
-12.8831
13.7888
JOB
|
Energies
Energy
Value
Units
SCF Done:
-881.006397508
Eh
Zero-point correction
0.358073
Eh
Thermal correction to Energy
0.379853
Eh
Thermal correction to Enthalpy
0.380797
Eh
Thermal correction to Gibbs Free Energy
0.302458
Eh
Sum of electronic and zero-point Energies
-880.648325
Eh
Sum of electronic and thermal Energies
-880.626545
Eh
Sum of electronic and thermal Enthalpies
-880.625601
Eh
Sum of electronic and thermal Free Energies
-880.703940
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-17.9823
7.8347
13.2727
21.9730
34.3021
46.7668
46.9765
76.2790
84.1338
95.2447
121.1447
146.4919
169.7620
190.0755
206.5704
210.9725
228.1769
232.4176
235.4544
260.8556
270.2239
297.0155
320.0600
330.1479
369.8570
429.2633
470.2034
473.8950
488.8707
512.1239
527.9798
546.3297
555.1987
619.2240
659.9514
698.9080
704.6040
735.9928
756.4070
791.6970
840.8119
851.4461
860.1696
866.2658
881.5372
905.2078
921.8443
932.3103
949.3219
970.1848
989.3220
1009.4847
1030.7548
1050.8286
1057.0167
1069.6772
1090.8378
1098.2318
1123.7028
1137.7254
1164.5305
1177.0684
1196.1436
1223.8095
1234.8459
1243.2185
1251.4584
1274.0896
1283.6252
1298.7982
1308.6136
1317.3789
1342.2658
1355.2106
1357.6690
1364.1222
1368.9282
1386.8104
1391.6671
1392.1760
1453.7017
1454.4531
1463.5146
1466.5775
1469.5330
1473.6470
1476.5202
1477.7513
1479.3701
1482.4287
1485.2792
1487.7832
1494.0705
1587.7998
1666.6313
1683.8712
2960.0747
2972.1780
2974.1615
2979.3592
2984.3344
2985.7385
2996.8946
3005.4806
3012.6281
3016.2089
3038.6621
3041.0263
3069.5703
3070.8962
3072.7570
3075.7250
3075.9255
3077.8040
3081.0675
3081.9720
3091.4496
3559.2034
3576.5303
3717.5250
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2821
-0.1963
0.1111
0.3612
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.5278
-101.8724
-118.3398
-1.7334
8.3711
16.1905
Report data
This HTML file