GENERAL INFO

Title: 000016546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12347
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: -459.456735828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0015 -2.1391 -0.6872 3.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5347 -59.4537 -59.1829 3.0544 2.9231 -1.9630

JOB |

Energies

Energy Value Units
SCF Done: -459.456708852 Eh
Zero-point correction 0.138833 Eh
Thermal correction to Energy 0.148078 Eh
Thermal correction to Enthalpy 0.149022 Eh
Thermal correction to Gibbs Free Energy 0.103868 Eh
Sum of electronic and zero-point Energies -459.317876 Eh
Sum of electronic and thermal Energies -459.308631 Eh
Sum of electronic and thermal Enthalpies -459.307686 Eh
Sum of electronic and thermal Free Energies -459.352841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9750 -1.8049 1.3769 3.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9320 -58.5742 -61.2803 -2.8168 2.5373 2.4190

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