GENERAL INFO

Title: 000090470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57325
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: -383.330172677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8578 -1.7670 -0.0629 2.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5581 -51.8522 -46.4647 -7.3609 0.0037 -0.2204

JOB |

Energies

Energy Value Units
SCF Done: -383.330171787 Eh
Zero-point correction 0.124825 Eh
Thermal correction to Energy 0.133680 Eh
Thermal correction to Enthalpy 0.134624 Eh
Thermal correction to Gibbs Free Energy 0.090507 Eh
Sum of electronic and zero-point Energies -383.205347 Eh
Sum of electronic and thermal Energies -383.196492 Eh
Sum of electronic and thermal Enthalpies -383.195548 Eh
Sum of electronic and thermal Free Energies -383.239665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8592 -1.7650 -0.0756 2.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5003 -52.1404 -46.4673 -7.5045 -0.0108 -0.2671

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