GENERAL INFO

Title: 000142400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 O 1
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: -305.714829136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6375 0.0000 -0.0002 1.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4403 -32.9014 -43.5218 -0.0001 -0.0005 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -305.714829138 Eh
Zero-point correction 0.077919 Eh
Thermal correction to Energy 0.083024 Eh
Thermal correction to Enthalpy 0.083968 Eh
Thermal correction to Gibbs Free Energy 0.049385 Eh
Sum of electronic and zero-point Energies -305.636910 Eh
Sum of electronic and thermal Energies -305.631805 Eh
Sum of electronic and thermal Enthalpies -305.630861 Eh
Sum of electronic and thermal Free Energies -305.665444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6375 0.0000 0.0002 1.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2882 -32.9014 -43.5218 0.0001 0.0005 -0.0003

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