GENERAL INFO
Title:
000109051
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85593
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 18 O 2
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:
-655.772970620
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7681
1.4364
-0.9346
1.8779
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.0894
-88.8492
-94.6359
-5.0266
1.8674
5.2674
JOB
|
Energies
Energy
Value
Units
SCF Done:
-655.772994544
Eh
Zero-point correction
0.278128
Eh
Thermal correction to Energy
0.294006
Eh
Thermal correction to Enthalpy
0.294950
Eh
Thermal correction to Gibbs Free Energy
0.232563
Eh
Sum of electronic and zero-point Energies
-655.494866
Eh
Sum of electronic and thermal Energies
-655.478989
Eh
Sum of electronic and thermal Enthalpies
-655.478045
Eh
Sum of electronic and thermal Free Energies
-655.540431
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.5478
23.0347
36.4432
46.3630
98.3963
123.1742
193.1655
201.8995
215.7720
231.4490
251.6760
277.7598
282.2553
296.5543
330.6281
386.0219
394.9407
402.8123
417.6460
441.7448
493.5427
566.2386
594.6530
617.1608
697.2791
701.7034
747.7215
762.1536
815.8354
843.9135
852.9766
892.8557
909.9978
915.5114
931.2411
932.6012
948.5659
954.0814
976.4713
987.6656
991.3227
998.0460
1027.1783
1027.8454
1036.5506
1087.8388
1096.3926
1172.9028
1186.4454
1189.6815
1203.1428
1217.9205
1227.0204
1236.2305
1284.4955
1309.6054
1320.6577
1354.4364
1377.4397
1384.7371
1387.9100
1408.7731
1441.2537
1445.5814
1459.0150
1464.6054
1468.9655
1475.7851
1480.3656
1487.3710
1488.7452
1496.0938
1596.0617
1617.9758
1631.8125
2966.2207
2969.6015
2976.3852
3002.1561
3008.4887
3060.6431
3064.2711
3065.0130
3066.2138
3067.7497
3073.7780
3083.6201
3090.8082
3119.2384
3126.4922
3138.8361
3149.7959
3165.3232
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7432
1.4952
0.8595
1.8780
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.5410
-89.6363
-94.1925
4.6764
1.8577
-5.3651
Report data
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