GENERAL INFO

Title: 000007144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3039
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: -460.683307136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4769 -0.7326 -0.0095 1.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2975 -42.4232 -62.9842 3.4246 -0.0084 0.1552

JOB |

Energies

Energy Value Units
SCF Done: -460.683306874 Eh
Zero-point correction 0.160489 Eh
Thermal correction to Energy 0.170679 Eh
Thermal correction to Enthalpy 0.171624 Eh
Thermal correction to Gibbs Free Energy 0.125007 Eh
Sum of electronic and zero-point Energies -460.522818 Eh
Sum of electronic and thermal Energies -460.512628 Eh
Sum of electronic and thermal Enthalpies -460.511683 Eh
Sum of electronic and thermal Free Energies -460.558300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4791 -0.7283 0.0107 1.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2514 -42.5014 -62.9851 -3.4568 -0.0411 -0.0215

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