GENERAL INFO
Title:
000124559
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90719
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 18 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:
-877.403234959
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5894
3.3587
-1.8692
5.2591
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.5740
-107.5033
-105.7144
6.6918
4.1759
-3.6180
JOB
|
Energies
Energy
Value
Units
SCF Done:
-877.403215850
Eh
Zero-point correction
0.294970
Eh
Thermal correction to Energy
0.313115
Eh
Thermal correction to Enthalpy
0.314059
Eh
Thermal correction to Gibbs Free Energy
0.247629
Eh
Sum of electronic and zero-point Energies
-877.108245
Eh
Sum of electronic and thermal Energies
-877.090101
Eh
Sum of electronic and thermal Enthalpies
-877.089157
Eh
Sum of electronic and thermal Free Energies
-877.155587
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.5743
34.3529
44.8615
69.8056
88.2563
93.0271
142.3319
157.5277
173.6577
185.8335
201.4753
218.4105
238.9310
266.3381
272.4697
299.6446
302.8050
337.2114
373.2205
379.2127
417.1504
433.0220
471.9648
491.5628
519.0483
526.2782
590.3044
622.1522
642.8444
699.0876
703.5884
732.7245
749.5288
782.7968
786.8821
818.7376
824.3543
866.7222
901.8979
913.1701
921.7310
961.2558
964.1348
981.6935
1014.8103
1040.0515
1042.1176
1062.0945
1071.6696
1092.0313
1095.7059
1115.1909
1138.5300
1156.9917
1171.5933
1189.3621
1197.8518
1218.9392
1242.0012
1254.1547
1256.1257
1265.8362
1283.1360
1305.7486
1313.4732
1317.5133
1326.3075
1344.2632
1351.8065
1364.1565
1381.0836
1385.1016
1390.7682
1410.0098
1435.4279
1460.7937
1472.2578
1474.0930
1476.0735
1480.5787
1491.5138
1612.6244
1635.9630
1659.8644
2938.2695
2950.9081
2985.0706
2988.5627
3005.9748
3012.2543
3033.2462
3043.2570
3053.4497
3061.9974
3076.8465
3080.1379
3095.9005
3100.2063
3148.8279
3524.1930
3573.9255
3582.8514
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5164
-3.5742
-1.5869
5.2592
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.6019
-107.8598
-106.2882
7.3546
-4.7465
4.0818
Report data
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