GENERAL INFO

Title: 000020985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -501.138786800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9646 -1.3313 0.8586 1.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4146 -69.4516 -68.3246 -1.5475 0.3187 1.7679

JOB |

Energies

Energy Value Units
SCF Done: -501.138780354 Eh
Zero-point correction 0.212539 Eh
Thermal correction to Energy 0.222930 Eh
Thermal correction to Enthalpy 0.223874 Eh
Thermal correction to Gibbs Free Energy 0.176547 Eh
Sum of electronic and zero-point Energies -500.926242 Eh
Sum of electronic and thermal Energies -500.915850 Eh
Sum of electronic and thermal Enthalpies -500.914906 Eh
Sum of electronic and thermal Free Energies -500.962233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9534 1.3642 -0.8187 1.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4885 -69.5856 -68.1513 1.5420 -0.2675 1.6758

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