GENERAL INFO

Title: 000138823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6
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: -193.742899623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0951 -0.0007 0.0563 1.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6166 -31.3718 -29.2822 -0.0015 -2.6538 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -193.742898338 Eh
Zero-point correction 0.088868 Eh
Thermal correction to Energy 0.094135 Eh
Thermal correction to Enthalpy 0.095079 Eh
Thermal correction to Gibbs Free Energy 0.061044 Eh
Sum of electronic and zero-point Energies -193.654031 Eh
Sum of electronic and thermal Energies -193.648764 Eh
Sum of electronic and thermal Enthalpies -193.647819 Eh
Sum of electronic and thermal Free Energies -193.681854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0960 0.0007 0.0354 1.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7508 -31.3718 -29.3813 -0.0029 2.6203 -0.0009

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