GENERAL INFO
Title:
000114949
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90026
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 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:
-564.344943127
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4753
-0.4149
-0.7191
0.9567
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.2409
-88.1113
-89.8951
-0.0979
-0.2585
0.8440
JOB
|
Energies
Energy
Value
Units
SCF Done:
-564.344927118
Eh
Zero-point correction
0.358088
Eh
Thermal correction to Energy
0.372863
Eh
Thermal correction to Enthalpy
0.373807
Eh
Thermal correction to Gibbs Free Energy
0.317118
Eh
Sum of electronic and zero-point Energies
-563.986839
Eh
Sum of electronic and thermal Energies
-563.972064
Eh
Sum of electronic and thermal Enthalpies
-563.971120
Eh
Sum of electronic and thermal Free Energies
-564.027809
Eh
IR spectrum
Selected frequency:
.... select ....
Base
47.8593
72.4628
80.9683
101.2103
142.8332
167.1600
204.2596
216.1594
227.3470
236.5843
282.8658
305.5093
332.3445
341.1064
366.0826
391.2152
407.9617
454.4286
474.2034
489.4955
522.9681
604.3447
635.7070
710.0678
738.2492
779.7650
804.1085
823.7608
845.4374
848.9837
882.5700
884.3060
897.0282
932.1869
950.5654
966.5136
975.4287
985.0291
1023.8022
1035.8695
1052.8591
1072.2348
1076.0930
1089.7112
1094.6130
1100.5942
1112.8167
1127.6002
1139.4078
1158.2029
1181.9743
1195.5610
1207.2563
1225.8108
1234.4917
1251.8462
1273.4617
1278.5613
1286.7023
1289.7302
1300.2556
1301.3200
1313.4492
1317.5167
1337.5710
1341.0446
1344.0036
1345.6380
1348.2612
1353.5577
1363.3738
1377.9959
1387.5553
1389.6448
1439.8717
1457.6916
1459.8407
1461.1861
1463.5207
1466.3156
1470.3572
1474.9199
1476.9073
1477.3773
1486.9457
1490.2311
2795.8644
2810.0766
2940.7691
2945.6131
2945.9932
2959.9615
2963.6003
2967.0219
2969.6264
2972.1961
2983.5757
2984.8117
2992.1384
3005.5533
3013.3741
3016.9239
3031.4772
3032.8478
3046.3862
3047.3430
3055.3159
3069.0684
3069.2932
3071.2149
3407.9001
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4770
-0.3825
0.7357
0.9566
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.2850
-88.1460
-89.8142
0.0823
-0.2647
-0.9285
Report data
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