GENERAL INFO
Title:
000066306
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39533
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 17 N 1 O 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:
-444.396097385
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7396
0.3700
-0.1597
1.7857
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.4393
-58.7222
-64.0739
1.6008
2.4561
1.6992
JOB
|
Energies
Energy
Value
Units
SCF Done:
-444.396029883
Eh
Zero-point correction
0.241719
Eh
Thermal correction to Energy
0.252919
Eh
Thermal correction to Enthalpy
0.253864
Eh
Thermal correction to Gibbs Free Energy
0.204461
Eh
Sum of electronic and zero-point Energies
-444.154311
Eh
Sum of electronic and thermal Energies
-444.143110
Eh
Sum of electronic and thermal Enthalpies
-444.142166
Eh
Sum of electronic and thermal Free Energies
-444.191569
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.3485
65.5176
112.5996
184.7551
205.0457
226.4236
236.5431
278.0258
309.5818
328.4731
387.2501
396.5955
432.3589
467.7480
489.5395
603.1804
764.9358
804.0771
821.4777
840.4070
882.1911
916.5092
921.0376
942.8515
959.9028
1006.5877
1027.5174
1052.0962
1076.1302
1097.2181
1113.2904
1128.8611
1142.5794
1179.1610
1184.2624
1192.6185
1237.9287
1265.4780
1280.0596
1290.9805
1304.2442
1326.8411
1333.7880
1343.4192
1360.7652
1370.5669
1371.1012
1379.7885
1394.7356
1443.1794
1447.1833
1451.2198
1455.2900
1462.8393
1467.8304
1473.9709
1479.4300
1488.0921
2836.7906
2851.8996
2865.3365
2952.5552
2956.1667
2966.1989
2967.8109
2970.1595
3002.1900
3024.1756
3035.9909
3057.1567
3064.7072
3071.8080
3078.6215
3081.8679
3086.4066
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7427
0.3160
-0.2274
1.7857
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.6804
-58.2569
-64.4623
1.8014
2.1019
0.7551
Report data
This HTML file