GENERAL INFO

Title: 000136238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -841.262669233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 1.7713 0.0000 1.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0694 -80.9707 -95.2727 0.0341 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -841.262669276 Eh
Zero-point correction 0.175166 Eh
Thermal correction to Energy 0.185372 Eh
Thermal correction to Enthalpy 0.186316 Eh
Thermal correction to Gibbs Free Energy 0.139267 Eh
Sum of electronic and zero-point Energies -841.087503 Eh
Sum of electronic and thermal Energies -841.077297 Eh
Sum of electronic and thermal Enthalpies -841.076353 Eh
Sum of electronic and thermal Free Energies -841.123402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0063 1.7713 0.0000 1.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0693 -80.4639 -95.2727 -0.0017 0.0000 0.0000

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