GENERAL INFO

Title: 000074627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41991
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: -459.503216041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7379 -0.0028 1.2063 2.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8351 -51.3067 -66.6593 -0.0063 6.7281 0.0179

JOB |

Energies

Energy Value Units
SCF Done: -459.503216051 Eh
Zero-point correction 0.138000 Eh
Thermal correction to Energy 0.145744 Eh
Thermal correction to Enthalpy 0.146688 Eh
Thermal correction to Gibbs Free Energy 0.105139 Eh
Sum of electronic and zero-point Energies -459.365216 Eh
Sum of electronic and thermal Energies -459.357472 Eh
Sum of electronic and thermal Enthalpies -459.356528 Eh
Sum of electronic and thermal Free Energies -459.398077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7337 0.0024 -1.2124 2.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7404 -51.3067 -66.6128 0.0034 -6.5857 0.0120

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