GENERAL INFO

Title: 000010714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6427
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: -538.044924804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7447 0.5681 -0.0695 2.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4454 -65.1923 -73.3308 -5.0449 0.1405 -0.1350

JOB |

Energies

Energy Value Units
SCF Done: -538.044939954 Eh
Zero-point correction 0.194159 Eh
Thermal correction to Energy 0.206404 Eh
Thermal correction to Enthalpy 0.207348 Eh
Thermal correction to Gibbs Free Energy 0.156057 Eh
Sum of electronic and zero-point Energies -537.850781 Eh
Sum of electronic and thermal Energies -537.838536 Eh
Sum of electronic and thermal Enthalpies -537.837592 Eh
Sum of electronic and thermal Free Energies -537.888883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7514 -0.5390 0.0033 2.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5507 -65.0958 -73.3301 5.0663 -0.0029 0.0040

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