GENERAL INFO

Title: 000085819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53991
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: -537.969967220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9457 0.9804 -0.7818 2.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4698 -72.4777 -71.5931 3.8348 0.7499 2.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.970003564 Eh
Zero-point correction 0.196391 Eh
Thermal correction to Energy 0.206900 Eh
Thermal correction to Enthalpy 0.207844 Eh
Thermal correction to Gibbs Free Energy 0.159249 Eh
Sum of electronic and zero-point Energies -537.773612 Eh
Sum of electronic and thermal Energies -537.763104 Eh
Sum of electronic and thermal Enthalpies -537.762160 Eh
Sum of electronic and thermal Free Energies -537.810755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9403 -1.0847 0.6468 2.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1764 -72.9835 -71.1355 -3.5987 -1.2462 1.8022

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