GENERAL INFO

Title: 000008718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8520
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: -459.490051497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8043 -59.8092 -58.1499 -14.6879 -0.0014 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -459.490080263 Eh
Zero-point correction 0.137344 Eh
Thermal correction to Energy 0.147089 Eh
Thermal correction to Enthalpy 0.148033 Eh
Thermal correction to Gibbs Free Energy 0.102395 Eh
Sum of electronic and zero-point Energies -459.352736 Eh
Sum of electronic and thermal Energies -459.342991 Eh
Sum of electronic and thermal Enthalpies -459.342047 Eh
Sum of electronic and thermal Free Energies -459.387685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5991 -62.0131 -58.1504 14.7467 0.0013 -0.0014

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