GENERAL INFO
Title:
000124966
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90521
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 23 N 1 O 3
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:
-788.576702205
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2543
0.3456
1.5692
2.7683
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.3982
-101.1186
-101.9832
3.2120
1.1172
3.1911
JOB
|
Energies
Energy
Value
Units
SCF Done:
-788.576673875
Eh
Zero-point correction
0.345920
Eh
Thermal correction to Energy
0.363647
Eh
Thermal correction to Enthalpy
0.364591
Eh
Thermal correction to Gibbs Free Energy
0.299937
Eh
Sum of electronic and zero-point Energies
-788.230754
Eh
Sum of electronic and thermal Energies
-788.213027
Eh
Sum of electronic and thermal Enthalpies
-788.212083
Eh
Sum of electronic and thermal Free Energies
-788.276737
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.2832
33.1194
44.6175
61.3814
104.6631
123.4139
160.4053
167.4658
214.7548
230.4373
239.5226
249.7292
264.2222
285.7559
326.6650
333.1649
345.0466
354.1970
374.3331
391.5828
413.8747
437.9319
444.6013
466.3949
508.6989
549.8442
567.9324
593.7663
634.8173
644.2908
700.8573
734.1459
792.1775
821.1367
846.0831
850.5952
854.7200
867.7766
892.1065
904.2783
919.7629
941.9755
949.4807
963.7312
973.0218
1022.7867
1036.1340
1044.6930
1050.2384
1070.7703
1097.4146
1102.3126
1110.3128
1116.4831
1122.3881
1140.6718
1155.5387
1167.9342
1170.2480
1183.9114
1192.0089
1222.8991
1231.1770
1245.6124
1252.1634
1264.8298
1276.2414
1287.2491
1301.8695
1308.8990
1314.4278
1321.3898
1333.9360
1340.1192
1356.4504
1361.2893
1364.0630
1372.1527
1382.6508
1428.6377
1435.1755
1444.3708
1449.3168
1456.3578
1467.5014
1468.9601
1470.3134
1486.2494
1494.4839
1499.8975
1656.6659
2863.6563
2886.6523
2944.0179
2965.3178
2967.2258
2980.7599
2984.0709
2996.8331
2998.8502
3007.7400
3008.3462
3009.4958
3026.9395
3028.5626
3037.8560
3055.4032
3056.2848
3062.7682
3067.3556
3077.9893
3098.6303
3506.5742
3530.1490
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2206
-0.3221
1.6212
2.7683
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.4380
-100.8227
-102.0543
3.2118
-0.9481
-3.1124
Report data
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