GENERAL INFO

Title: 000005251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -383.383226637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9353 -1.1128 0.0006 3.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2775 -49.9839 -50.0355 -3.4074 0.0011 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -383.383226028 Eh
Zero-point correction 0.125467 Eh
Thermal correction to Energy 0.134332 Eh
Thermal correction to Enthalpy 0.135276 Eh
Thermal correction to Gibbs Free Energy 0.091487 Eh
Sum of electronic and zero-point Energies -383.257759 Eh
Sum of electronic and thermal Energies -383.248894 Eh
Sum of electronic and thermal Enthalpies -383.247950 Eh
Sum of electronic and thermal Free Energies -383.291739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9300 -1.1266 0.0001 3.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3396 -50.0675 -50.0356 3.4236 -0.0007 -0.0002

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