GENERAL INFO
Title:
000124702
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90628
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 13 N 1 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:
-591.312106610
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2487
-0.2385
3.8006
4.0076
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.1018
-70.8662
-63.2776
15.0369
-5.0868
-1.4284
JOB
|
Energies
Energy
Value
Units
SCF Done:
-591.312075302
Eh
Zero-point correction
0.197311
Eh
Thermal correction to Energy
0.208955
Eh
Thermal correction to Enthalpy
0.209900
Eh
Thermal correction to Gibbs Free Energy
0.160320
Eh
Sum of electronic and zero-point Energies
-591.114765
Eh
Sum of electronic and thermal Energies
-591.103120
Eh
Sum of electronic and thermal Enthalpies
-591.102176
Eh
Sum of electronic and thermal Free Energies
-591.151755
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-6.5718
84.5637
89.3103
108.5595
167.8191
195.7566
231.3452
233.5779
270.0094
283.4903
311.4318
318.7541
344.8823
443.7475
451.4377
459.6352
518.1596
533.8515
572.2320
691.5444
759.6030
835.1758
878.9827
950.5108
959.3518
981.1530
989.6898
1006.5035
1009.4073
1037.3837
1058.3288
1082.5344
1095.6306
1119.2338
1145.8253
1159.9605
1181.2701
1219.0165
1229.4798
1256.7373
1265.7853
1284.7777
1301.5461
1316.6130
1338.5159
1350.0786
1360.4937
1373.8332
1388.3118
1392.5407
1427.5892
1471.5594
1476.6729
2904.7474
2910.5488
2985.4572
3007.6598
3018.0488
3049.0580
3086.7964
3094.8563
3370.9574
3507.0653
3535.2434
3560.7401
3563.9889
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3680
0.0297
3.7666
4.0075
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.3022
-69.1625
-63.1937
14.1769
-5.3260
-1.7822
Report data
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