GENERAL INFO

Title: 000081185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -657.939289930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9102 0.3247 -1.5812 3.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1889 -87.9353 -99.1811 -4.3929 5.4654 2.8085

JOB |

Energies

Energy Value Units
SCF Done: -657.939211465 Eh
Zero-point correction 0.306806 Eh
Thermal correction to Energy 0.323849 Eh
Thermal correction to Enthalpy 0.324793 Eh
Thermal correction to Gibbs Free Energy 0.263302 Eh
Sum of electronic and zero-point Energies -657.632406 Eh
Sum of electronic and thermal Energies -657.615363 Eh
Sum of electronic and thermal Enthalpies -657.614419 Eh
Sum of electronic and thermal Free Energies -657.675909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9033 0.4563 1.5608 3.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2251 -88.4408 -99.6244 5.5093 5.6863 -2.4158

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