GENERAL INFO

Title: 000061774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44714
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: -383.361228101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7146 1.4661 0.3707 2.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7762 -49.9580 -50.0864 1.1036 0.0448 0.0660

JOB |

Energies

Energy Value Units
SCF Done: -383.361241102 Eh
Zero-point correction 0.124564 Eh
Thermal correction to Energy 0.133616 Eh
Thermal correction to Enthalpy 0.134561 Eh
Thermal correction to Gibbs Free Energy 0.090491 Eh
Sum of electronic and zero-point Energies -383.236677 Eh
Sum of electronic and thermal Energies -383.227625 Eh
Sum of electronic and thermal Enthalpies -383.226681 Eh
Sum of electronic and thermal Free Energies -383.270750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7148 -1.5119 0.0026 2.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9565 -49.8647 -50.1147 1.0325 0.0057 -0.0027

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