GENERAL INFO
Title:
000107303
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85204
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 16 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:
-465.211029975
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2072
-0.0673
2.2259
2.2366
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.8428
-64.4103
-72.2069
-1.0776
-3.1369
-0.0685
JOB
|
Energies
Energy
Value
Units
SCF Done:
-465.211024104
Eh
Zero-point correction
0.233863
Eh
Thermal correction to Energy
0.246005
Eh
Thermal correction to Enthalpy
0.246949
Eh
Thermal correction to Gibbs Free Energy
0.196498
Eh
Sum of electronic and zero-point Energies
-464.977161
Eh
Sum of electronic and thermal Energies
-464.965019
Eh
Sum of electronic and thermal Enthalpies
-464.964075
Eh
Sum of electronic and thermal Free Energies
-465.014526
Eh
IR spectrum
Selected frequency:
.... select ....
Base
53.5265
92.7050
126.1223
152.5395
158.7792
179.2812
213.5348
244.1260
288.4727
315.5504
346.9059
370.3789
419.6394
427.5444
453.5197
488.1877
535.6826
602.4504
619.5316
723.1620
765.6343
785.9634
807.5502
883.6824
918.3128
933.8406
940.0206
957.7667
983.7230
998.1846
1030.1777
1044.9676
1065.5305
1100.0383
1118.5227
1146.6788
1170.4885
1202.9327
1226.1889
1229.3214
1259.5748
1296.3815
1320.1494
1336.3336
1367.5548
1385.5004
1393.6238
1395.3990
1412.7719
1437.7831
1448.5026
1455.0246
1458.1002
1462.4922
1468.3537
1471.5015
1481.8548
1488.3880
1701.5073
2944.7166
2956.1145
2966.8522
2980.7448
2982.1651
2986.7246
3016.2850
3022.7275
3027.8990
3063.7281
3069.5266
3075.0446
3077.2482
3096.0764
3111.6858
3114.5515
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2323
-0.0535
-2.2239
2.2366
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.7687
-64.4341
-72.2687
1.0801
-2.9297
0.1214
Report data
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