GENERAL INFO

Title: 000075033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49369
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: -459.469285853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4110 3.7594 -0.0768 4.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8721 -52.4823 -61.1180 12.1913 -0.1794 -0.5256

JOB |

Energies

Energy Value Units
SCF Done: -459.469284291 Eh
Zero-point correction 0.138398 Eh
Thermal correction to Energy 0.147368 Eh
Thermal correction to Enthalpy 0.148313 Eh
Thermal correction to Gibbs Free Energy 0.103412 Eh
Sum of electronic and zero-point Energies -459.330886 Eh
Sum of electronic and thermal Energies -459.321916 Eh
Sum of electronic and thermal Enthalpies -459.320972 Eh
Sum of electronic and thermal Free Energies -459.365872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3703 3.7752 0.0071 4.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3385 -52.8410 -61.1362 11.9194 0.0275 -0.0084

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