GENERAL INFO

Title: 000168659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103058
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: -423.836870535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6336 0.3590 1.0537 1.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8134 -50.0731 -57.8492 -4.5092 -2.5702 -0.4084

JOB |

Energies

Energy Value Units
SCF Done: -423.836847762 Eh
Zero-point correction 0.176645 Eh
Thermal correction to Energy 0.186962 Eh
Thermal correction to Enthalpy 0.187906 Eh
Thermal correction to Gibbs Free Energy 0.140994 Eh
Sum of electronic and zero-point Energies -423.660203 Eh
Sum of electronic and thermal Energies -423.649886 Eh
Sum of electronic and thermal Enthalpies -423.648942 Eh
Sum of electronic and thermal Free Energies -423.695854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6037 -0.4281 1.0737 1.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6772 -50.3091 -57.9187 -4.7877 2.4310 0.8793

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