GENERAL INFO

Title: 000007711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -498.755141810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5687 -0.5430 -1.2478 2.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8432 -55.8834 -66.7440 -1.1802 -10.0635 -2.2477

JOB |

Energies

Energy Value Units
SCF Done: -498.755144553 Eh
Zero-point correction 0.167920 Eh
Thermal correction to Energy 0.178130 Eh
Thermal correction to Enthalpy 0.179075 Eh
Thermal correction to Gibbs Free Energy 0.129729 Eh
Sum of electronic and zero-point Energies -498.587225 Eh
Sum of electronic and thermal Energies -498.577014 Eh
Sum of electronic and thermal Enthalpies -498.576070 Eh
Sum of electronic and thermal Free Energies -498.625416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5360 0.4817 -1.3118 2.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8108 -55.7803 -67.5819 -0.4529 10.2038 1.8439

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