GENERAL INFO

Title: 000007012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -538.026878474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3974 0.1291 1.3157 1.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0606 -69.4003 -72.1269 -0.8021 3.1674 0.2601

JOB |

Energies

Energy Value Units
SCF Done: -538.026868734 Eh
Zero-point correction 0.195697 Eh
Thermal correction to Energy 0.207392 Eh
Thermal correction to Enthalpy 0.208336 Eh
Thermal correction to Gibbs Free Energy 0.156780 Eh
Sum of electronic and zero-point Energies -537.831172 Eh
Sum of electronic and thermal Energies -537.819477 Eh
Sum of electronic and thermal Enthalpies -537.818533 Eh
Sum of electronic and thermal Free Energies -537.870089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5022 0.5729 1.1512 1.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4850 -69.6186 -71.1767 0.4053 3.5410 -0.6249

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