GENERAL INFO

Title: 000073879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -843.638304987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3132 -0.1486 -1.3492 1.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3046 -85.0510 -90.8110 1.8918 4.7093 -0.5639

JOB |

Energies

Energy Value Units
SCF Done: -843.638341143 Eh
Zero-point correction 0.216375 Eh
Thermal correction to Energy 0.229352 Eh
Thermal correction to Enthalpy 0.230296 Eh
Thermal correction to Gibbs Free Energy 0.175348 Eh
Sum of electronic and zero-point Energies -843.421967 Eh
Sum of electronic and thermal Energies -843.408989 Eh
Sum of electronic and thermal Enthalpies -843.408045 Eh
Sum of electronic and thermal Free Energies -843.462994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2378 -0.4893 1.2824 1.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9007 -85.6846 -90.4505 0.0536 -4.5687 2.1139

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