GENERAL INFO

Title: 000141112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4
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: -192.500926778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.6878 0.0003 0.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0839 -26.5729 -30.6975 0.0004 -0.0003 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -192.500926777 Eh
Zero-point correction 0.064036 Eh
Thermal correction to Energy 0.069673 Eh
Thermal correction to Enthalpy 0.070617 Eh
Thermal correction to Gibbs Free Energy 0.035837 Eh
Sum of electronic and zero-point Energies -192.436891 Eh
Sum of electronic and thermal Energies -192.431254 Eh
Sum of electronic and thermal Enthalpies -192.430310 Eh
Sum of electronic and thermal Free Energies -192.465089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.6878 -0.0003 0.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0839 -26.6038 -30.6975 -0.0001 -0.0003 0.0010

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