GENERAL INFO
Title:
000054365
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34822
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 18 N 2 O 5
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:
-876.352359168
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5124
1.5257
-3.2133
3.8652
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.5463
-114.4172
-106.9804
15.7420
10.5336
7.2557
JOB
|
Energies
Energy
Value
Units
SCF Done:
-876.352397716
Eh
Zero-point correction
0.281105
Eh
Thermal correction to Energy
0.301059
Eh
Thermal correction to Enthalpy
0.302003
Eh
Thermal correction to Gibbs Free Energy
0.226383
Eh
Sum of electronic and zero-point Energies
-876.071292
Eh
Sum of electronic and thermal Energies
-876.051339
Eh
Sum of electronic and thermal Enthalpies
-876.050395
Eh
Sum of electronic and thermal Free Energies
-876.126015
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-48.5239
11.0037
18.8900
22.3134
27.2074
42.3170
61.9634
70.8149
88.1479
103.8809
106.8269
110.0876
121.1442
175.3478
179.3143
187.8986
206.1021
239.7977
273.2685
307.5305
330.3837
341.0299
400.1660
432.8499
482.5535
528.7777
560.1473
566.1219
613.4229
632.2283
687.7007
742.3265
781.9388
789.4899
829.5707
833.6432
857.6750
910.2945
939.4336
952.8974
1001.8535
1030.6250
1042.1373
1045.3190
1048.0267
1054.9191
1068.6380
1099.1887
1114.0253
1137.2850
1149.9140
1156.3299
1167.6603
1181.4207
1205.4169
1229.3110
1252.4528
1271.3662
1272.4678
1286.6931
1301.8661
1323.7542
1337.4249
1344.0396
1361.0050
1374.1116
1383.5973
1393.8024
1423.6524
1439.0339
1442.5049
1453.1421
1454.4352
1454.6907
1463.5283
1467.7797
1472.7203
1481.2303
1486.7283
1639.6807
1652.0302
2981.6954
2982.4134
2990.7726
3000.9027
3003.6218
3006.6336
3008.4626
3028.2738
3031.2114
3033.7157
3049.5188
3070.2288
3080.9507
3087.1786
3096.7022
3109.1344
3144.0922
3153.1972
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5596
-2.0483
-2.8829
3.8650
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.4222
-118.5704
-104.7393
11.5037
-12.9235
-4.3215
Report data
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