GENERAL INFO

Title: 000184728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112262
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: -459.486677689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2889 -0.6685 0.0004 3.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1666 -44.2321 -60.9936 10.3404 -0.0023 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -459.486717789 Eh
Zero-point correction 0.139039 Eh
Thermal correction to Energy 0.148196 Eh
Thermal correction to Enthalpy 0.149140 Eh
Thermal correction to Gibbs Free Energy 0.104685 Eh
Sum of electronic and zero-point Energies -459.347679 Eh
Sum of electronic and thermal Energies -459.338522 Eh
Sum of electronic and thermal Enthalpies -459.337578 Eh
Sum of electronic and thermal Free Energies -459.382033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3557 -0.0258 0.0008 3.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9312 -48.9636 -60.9943 13.6502 0.0001 -0.0015

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