GENERAL INFO

Title: 000008375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8760
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: -459.499621724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0406 1.5758 -0.0012 4.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2611 -48.6466 -61.1592 10.9595 -0.0097 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -459.499636291 Eh
Zero-point correction 0.138590 Eh
Thermal correction to Energy 0.147721 Eh
Thermal correction to Enthalpy 0.148666 Eh
Thermal correction to Gibbs Free Energy 0.103780 Eh
Sum of electronic and zero-point Energies -459.361046 Eh
Sum of electronic and thermal Energies -459.351915 Eh
Sum of electronic and thermal Enthalpies -459.350971 Eh
Sum of electronic and thermal Free Energies -459.395856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8908 -1.9167 -0.0012 4.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8138 -50.5169 -61.1597 11.4210 0.0105 -0.0021

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