GENERAL INFO

Title: 000096207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64488
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: -498.784983878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4500 1.6471 0.2011 2.2037

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4370 -65.5439 -67.4474 -2.7139 -1.9249 0.2228

JOB |

Energies

Energy Value Units
SCF Done: -498.784972852 Eh
Zero-point correction 0.167752 Eh
Thermal correction to Energy 0.178178 Eh
Thermal correction to Enthalpy 0.179122 Eh
Thermal correction to Gibbs Free Energy 0.129566 Eh
Sum of electronic and zero-point Energies -498.617220 Eh
Sum of electronic and thermal Energies -498.606795 Eh
Sum of electronic and thermal Enthalpies -498.605851 Eh
Sum of electronic and thermal Free Energies -498.655407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3969 1.6932 0.1950 2.2037

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3530 -65.5541 -67.4507 -2.3077 -1.9727 0.1368

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