GENERAL INFO

Title: 000123046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 P 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: -534.404529463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8274 -0.3959 0.0003 1.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3368 -36.6793 -46.4759 -1.2947 -0.0003 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -534.404536301 Eh
Zero-point correction 0.082863 Eh
Thermal correction to Energy 0.087794 Eh
Thermal correction to Enthalpy 0.088738 Eh
Thermal correction to Gibbs Free Energy 0.054283 Eh
Sum of electronic and zero-point Energies -534.321673 Eh
Sum of electronic and thermal Energies -534.316742 Eh
Sum of electronic and thermal Enthalpies -534.315798 Eh
Sum of electronic and thermal Free Energies -534.350253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8702 0.0067 0.0003 1.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6373 -36.3969 -46.4759 0.0138 -0.0003 0.0006

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