GENERAL INFO

Title: 000119085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -461.839311027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1063 0.5741 -1.2245 1.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5915 -55.2203 -65.9742 -1.9168 -1.5785 3.4313

JOB |

Energies

Energy Value Units
SCF Done: -461.839309669 Eh
Zero-point correction 0.180390 Eh
Thermal correction to Energy 0.192439 Eh
Thermal correction to Enthalpy 0.193383 Eh
Thermal correction to Gibbs Free Energy 0.141074 Eh
Sum of electronic and zero-point Energies -461.658919 Eh
Sum of electronic and thermal Energies -461.646871 Eh
Sum of electronic and thermal Enthalpies -461.645926 Eh
Sum of electronic and thermal Free Energies -461.698236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1222 -0.5322 -1.2290 1.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8663 -55.1849 -66.0676 -1.9332 1.8497 -3.2176

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