GENERAL INFO

Title: 000144783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -610.493718713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3534 -0.0001 0.0000 2.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4185 -47.2376 -57.5074 -0.0004 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -610.493718713 Eh
Zero-point correction 0.094468 Eh
Thermal correction to Energy 0.101023 Eh
Thermal correction to Enthalpy 0.101967 Eh
Thermal correction to Gibbs Free Energy 0.062905 Eh
Sum of electronic and zero-point Energies -610.399251 Eh
Sum of electronic and thermal Energies -610.392696 Eh
Sum of electronic and thermal Enthalpies -610.391751 Eh
Sum of electronic and thermal Free Energies -610.430814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3534 0.0002 0.0000 2.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4945 -47.2376 -57.5074 -0.0003 -0.0001 0.0002

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