GENERAL INFO
Title:
000109373
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85360
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 27 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:
-527.464777612
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0878
0.9237
0.6696
1.1442
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.2046
-85.3617
-87.7189
-3.8209
-3.6617
-1.0036
JOB
|
Energies
Energy
Value
Units
SCF Done:
-527.464818774
Eh
Zero-point correction
0.369331
Eh
Thermal correction to Energy
0.387307
Eh
Thermal correction to Enthalpy
0.388252
Eh
Thermal correction to Gibbs Free Energy
0.321184
Eh
Sum of electronic and zero-point Energies
-527.095487
Eh
Sum of electronic and thermal Energies
-527.077511
Eh
Sum of electronic and thermal Enthalpies
-527.076567
Eh
Sum of electronic and thermal Free Energies
-527.143634
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.4605
25.7928
46.0611
58.6678
71.4708
78.8685
84.9331
115.2614
133.5413
147.7528
190.3038
200.2540
203.2542
227.8734
244.2590
253.0485
285.2516
313.1858
337.7384
412.9897
430.9867
464.1949
486.1209
520.9264
650.1262
710.3184
723.3410
745.7511
774.3010
817.6987
834.1519
841.2340
891.0758
902.9861
922.1135
946.2725
994.4860
1006.6698
1011.8199
1034.2362
1048.7531
1051.4815
1059.5539
1075.4002
1092.4805
1102.0777
1112.3286
1122.3901
1147.8625
1162.4861
1180.3704
1184.1888
1211.5127
1227.9733
1236.1335
1261.7179
1271.6770
1282.8080
1285.3690
1288.4361
1293.8751
1306.0899
1319.2887
1334.2660
1341.2259
1345.9366
1356.0730
1358.3478
1361.6842
1379.3938
1386.7124
1435.1604
1451.1450
1457.8660
1460.9400
1462.2882
1463.8465
1467.4339
1468.6577
1474.1270
1474.7742
1475.2554
1477.8095
1485.0355
1486.3355
1488.2206
1495.5561
2814.4546
2864.9122
2941.0023
2949.4933
2952.0324
2953.9396
2959.9281
2963.5403
2969.0911
2970.7085
2972.1024
2984.2708
2986.5522
2997.3228
3000.0789
3007.4788
3015.3173
3020.5622
3029.3431
3032.0641
3041.7177
3067.1457
3069.7336
3073.5043
3079.6879
3086.9957
3438.5956
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0789
-0.8930
0.7112
1.1443
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.1153
-85.2385
-87.8765
-3.6330
3.8000
0.9196
Report data
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