GENERAL INFO

Title: 000006997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 1
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: -385.559326825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9075 -0.8770 -0.2623 1.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6107 -44.5006 -57.7576 2.9213 1.5793 2.0959

JOB |

Energies

Energy Value Units
SCF Done: -385.559304103 Eh
Zero-point correction 0.157686 Eh
Thermal correction to Energy 0.166285 Eh
Thermal correction to Enthalpy 0.167229 Eh
Thermal correction to Gibbs Free Energy 0.124456 Eh
Sum of electronic and zero-point Energies -385.401618 Eh
Sum of electronic and thermal Energies -385.393019 Eh
Sum of electronic and thermal Enthalpies -385.392075 Eh
Sum of electronic and thermal Free Energies -385.434849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8756 0.9244 0.2011 1.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6402 -44.0687 -57.9871 -2.8737 -1.3715 1.0834

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