GENERAL INFO
Title:
000054240
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34888
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 25 N 1 O 1 Si 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:
-966.841888902
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3075
-0.2222
-0.8545
0.9349
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.1317
-107.7003
-110.4837
-0.5041
-3.3107
-0.8739
JOB
|
Energies
Energy
Value
Units
SCF Done:
-966.841867762
Eh
Zero-point correction
0.361742
Eh
Thermal correction to Energy
0.381901
Eh
Thermal correction to Enthalpy
0.382845
Eh
Thermal correction to Gibbs Free Energy
0.309870
Eh
Sum of electronic and zero-point Energies
-966.480125
Eh
Sum of electronic and thermal Energies
-966.459967
Eh
Sum of electronic and thermal Enthalpies
-966.459022
Eh
Sum of electronic and thermal Free Energies
-966.531998
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.8850
22.2012
24.8583
39.4899
64.9314
88.7843
99.3542
111.6831
125.4134
141.0926
160.4749
176.6989
185.2555
193.8497
202.4392
222.2293
287.1455
294.0911
301.3565
328.1285
362.5975
392.4491
401.6342
421.7835
483.9695
549.1210
590.9029
628.4531
636.5905
696.9847
702.3049
724.1177
729.4994
730.5984
782.9218
809.0143
811.4409
812.8541
820.4915
841.9286
859.2371
870.4330
874.8821
876.8562
884.4584
890.2699
902.3263
954.3066
962.0511
979.8162
990.8889
1010.1792
1030.7681
1034.6121
1070.7663
1080.7846
1093.1999
1108.2656
1125.7621
1131.5401
1156.3447
1171.4870
1178.4904
1192.8180
1209.7402
1225.4447
1234.6405
1268.0140
1278.2087
1288.3627
1292.7073
1300.9566
1310.1414
1332.0329
1337.0162
1337.9141
1347.9972
1351.2399
1358.1976
1379.7701
1388.3996
1434.7903
1445.0119
1445.5461
1447.8283
1450.8797
1453.0670
1456.4377
1460.4293
1463.0830
1465.2364
1473.2772
1480.5422
1492.7489
1536.7891
2820.6898
2830.1410
2894.5069
2951.6172
2966.8298
2971.0071
2978.0708
2979.8968
2983.4926
2985.6059
2994.9245
3003.2238
3009.9815
3018.8386
3030.6000
3032.8494
3042.0962
3046.6739
3086.2640
3088.2504
3091.1654
3092.1453
3211.1410
3226.8381
3261.6978
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2842
-0.1859
-0.8715
0.9354
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.3242
-107.5604
-110.3256
-0.2548
-3.2766
-0.5257
Report data
This HTML file