GENERAL INFO

Title: 000078494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -459.479623396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0577 0.0999 -0.0938 1.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3054 -59.1212 -58.2104 -13.3956 -1.4647 1.4088

JOB |

Energies

Energy Value Units
SCF Done: -459.479628891 Eh
Zero-point correction 0.138412 Eh
Thermal correction to Energy 0.147722 Eh
Thermal correction to Enthalpy 0.148666 Eh
Thermal correction to Gibbs Free Energy 0.103633 Eh
Sum of electronic and zero-point Energies -459.341216 Eh
Sum of electronic and thermal Energies -459.331907 Eh
Sum of electronic and thermal Enthalpies -459.330962 Eh
Sum of electronic and thermal Free Energies -459.375995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0631 -0.0596 0.0650 1.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6696 -59.7614 -58.4003 13.5564 0.2888 1.9113

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