GENERAL INFO

Title: 000108343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -423.840172287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2015 -1.8565 -0.2303 1.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0797 -59.6189 -55.1256 0.3387 0.0475 -0.7525

JOB |

Energies

Energy Value Units
SCF Done: -423.840155788 Eh
Zero-point correction 0.175433 Eh
Thermal correction to Energy 0.186797 Eh
Thermal correction to Enthalpy 0.187741 Eh
Thermal correction to Gibbs Free Energy 0.137217 Eh
Sum of electronic and zero-point Energies -423.664723 Eh
Sum of electronic and thermal Energies -423.653359 Eh
Sum of electronic and thermal Enthalpies -423.652415 Eh
Sum of electronic and thermal Free Energies -423.702939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1847 1.8726 0.0067 1.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0719 -59.8910 -55.0101 -0.5795 -0.0162 -0.0172

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