GENERAL INFO
Title:
000064371
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40119
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 25 N 1
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:
-640.453438666
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1928
0.1505
-0.6256
0.6717
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.0559
-98.1112
-100.1648
-0.0039
0.5894
0.2697
JOB
|
Energies
Energy
Value
Units
SCF Done:
-640.453483008
Eh
Zero-point correction
0.374780
Eh
Thermal correction to Energy
0.387923
Eh
Thermal correction to Enthalpy
0.388867
Eh
Thermal correction to Gibbs Free Energy
0.335820
Eh
Sum of electronic and zero-point Energies
-640.078703
Eh
Sum of electronic and thermal Energies
-640.065560
Eh
Sum of electronic and thermal Enthalpies
-640.064616
Eh
Sum of electronic and thermal Free Energies
-640.117663
Eh
IR spectrum
Selected frequency:
.... select ....
Base
41.4039
61.1515
131.7058
175.5392
227.2300
248.2960
276.3768
291.6415
305.8188
360.2599
367.3082
396.0524
416.3946
423.0985
435.3429
445.0738
446.5857
491.1110
582.1644
632.7599
635.3646
664.7108
757.3772
783.8160
797.4954
801.1577
807.2506
816.7039
852.7204
860.0811
867.7086
868.8356
905.6502
911.8941
921.5899
940.2570
956.1020
966.2329
980.5765
994.6365
1020.7578
1041.2345
1049.4442
1051.6913
1067.5506
1070.3862
1078.9900
1098.7999
1103.3918
1108.5058
1110.5433
1116.0319
1121.0846
1121.6226
1144.7995
1155.9554
1173.2553
1218.4639
1220.2346
1253.5481
1260.5031
1268.2496
1269.9113
1286.3511
1289.4926
1297.0554
1299.9121
1304.5391
1322.1493
1326.6956
1327.5667
1331.1386
1334.9322
1340.3125
1346.0155
1348.4464
1352.9609
1356.7162
1360.5201
1366.1718
1377.7170
1386.6709
1445.0306
1450.1150
1456.9163
1459.9401
1460.9070
1464.1385
1465.6634
1466.2306
1478.7792
1480.3466
2796.5714
2810.0506
2825.1756
2957.7760
2959.9901
2960.5070
2965.4021
2966.7296
2970.9822
2980.4630
2983.4505
2991.5296
2995.9954
3007.1716
3013.3230
3014.1724
3019.6114
3022.1811
3031.0215
3031.8920
3040.1745
3041.3092
3049.9774
3055.7731
3064.1270
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2022
-0.0297
-0.6400
0.6718
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.0561
-98.0820
-100.2129
0.1059
-0.5204
0.1359
Report data
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