GENERAL INFO
Title:
000057048
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36128
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 20 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:
-581.811888306
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0747
-1.5430
0.0183
1.8805
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.6585
-80.6225
-89.6929
-2.3429
0.1338
0.2781
JOB
|
Energies
Energy
Value
Units
SCF Done:
-581.811919688
Eh
Zero-point correction
0.295820
Eh
Thermal correction to Energy
0.311224
Eh
Thermal correction to Enthalpy
0.312168
Eh
Thermal correction to Gibbs Free Energy
0.253051
Eh
Sum of electronic and zero-point Energies
-581.516100
Eh
Sum of electronic and thermal Energies
-581.500696
Eh
Sum of electronic and thermal Enthalpies
-581.499752
Eh
Sum of electronic and thermal Free Energies
-581.558869
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-5.2098
47.2368
50.3576
78.1735
80.0819
93.4785
141.3447
166.0945
208.4850
208.6854
223.8434
229.5142
231.6483
246.6404
281.6992
313.2831
363.7357
391.5930
426.1159
480.8779
486.4832
567.2156
580.1823
595.9672
691.4604
733.4184
747.3198
769.8371
818.2920
852.0692
883.8361
898.6624
899.8140
917.9016
922.3166
945.8358
954.4035
991.9653
1012.4914
1046.0013
1053.7468
1058.7144
1095.5857
1115.7597
1133.6952
1142.6500
1157.9710
1167.1906
1212.8735
1231.7356
1255.5395
1281.5200
1285.5415
1309.2730
1325.4327
1328.0430
1373.5496
1381.1769
1388.7544
1393.4045
1394.9550
1398.0352
1405.0085
1467.3662
1467.8764
1471.6274
1473.0048
1476.6310
1479.5521
1479.9314
1480.4620
1483.6873
1490.4932
1505.5780
1589.4776
1616.3327
2941.6158
2969.7916
2972.8948
2973.4057
2977.6306
2998.1712
3003.2581
3030.7814
3050.0761
3051.2395
3060.8542
3072.0924
3074.6111
3079.8006
3080.6266
3082.6956
3083.0228
3116.2440
3137.8371
3142.8190
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5370
1.0829
0.0176
1.8803
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.6797
-81.6452
-89.6966
-1.2355
0.0405
0.0737
Report data
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