GENERAL INFO
Title:
000107308
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85198
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 13 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:
-365.905306485
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3139
-1.5324
-1.9091
2.4681
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-42.4539
-48.7819
-52.5417
2.5337
1.5886
0.4747
JOB
|
Energies
Energy
Value
Units
SCF Done:
-365.905299564
Eh
Zero-point correction
0.187163
Eh
Thermal correction to Energy
0.195574
Eh
Thermal correction to Enthalpy
0.196519
Eh
Thermal correction to Gibbs Free Energy
0.154515
Eh
Sum of electronic and zero-point Energies
-365.718136
Eh
Sum of electronic and thermal Energies
-365.709725
Eh
Sum of electronic and thermal Enthalpies
-365.708781
Eh
Sum of electronic and thermal Free Energies
-365.750785
Eh
IR spectrum
Selected frequency:
.... select ....
Base
90.2333
138.1719
206.0808
230.2888
263.2176
320.3582
363.4212
421.6353
430.1286
466.8449
539.8176
675.7169
786.2141
852.4546
872.3798
897.4842
925.8065
976.0117
981.9457
988.6429
1065.0758
1076.6108
1106.4221
1133.1262
1139.7060
1161.4972
1186.4281
1207.7040
1237.4649
1259.2236
1277.0429
1286.0310
1313.4006
1327.3118
1338.8088
1362.7637
1384.7492
1408.3360
1446.8206
1454.6587
1463.1995
1466.1317
1472.8211
1477.9332
2819.5914
2839.7723
2918.5237
2951.7246
2967.3343
2987.0452
3007.4006
3022.1476
3032.2434
3049.4021
3062.9630
3445.9395
3570.8936
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3171
-1.5754
1.8732
2.4680
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-42.4452
-48.8239
-52.6378
-2.4263
1.5300
-0.3400
Report data
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