GENERAL INFO

Title: 000069560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -460.707660679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6161 0.1033 -0.0001 0.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1357 -50.1739 -62.8779 11.2820 -0.0009 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -460.707656986 Eh
Zero-point correction 0.159780 Eh
Thermal correction to Energy 0.170241 Eh
Thermal correction to Enthalpy 0.171185 Eh
Thermal correction to Gibbs Free Energy 0.124769 Eh
Sum of electronic and zero-point Energies -460.547877 Eh
Sum of electronic and thermal Energies -460.537416 Eh
Sum of electronic and thermal Enthalpies -460.536472 Eh
Sum of electronic and thermal Free Energies -460.582888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6196 -0.0796 -0.0001 0.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3009 -51.0481 -62.8777 11.5159 0.0009 -0.0004

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