GENERAL INFO

Title: 000087455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55894
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: -460.689044273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6276 1.9866 1.4116 2.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4192 -59.8012 -62.3644 -1.4298 2.3782 0.2016

JOB |

Energies

Energy Value Units
SCF Done: -460.689019506 Eh
Zero-point correction 0.160884 Eh
Thermal correction to Energy 0.170878 Eh
Thermal correction to Enthalpy 0.171822 Eh
Thermal correction to Gibbs Free Energy 0.125957 Eh
Sum of electronic and zero-point Energies -460.528135 Eh
Sum of electronic and thermal Energies -460.518142 Eh
Sum of electronic and thermal Enthalpies -460.517198 Eh
Sum of electronic and thermal Free Energies -460.563062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9270 1.7858 1.2985 2.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3565 -59.0631 -62.4973 -2.8870 2.0676 -0.2131

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