GENERAL INFO

Title: 000012519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -573.644803980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7486 0.0004 -0.9929 1.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2835 -43.2785 -54.5592 0.0018 -4.0360 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -573.644801971 Eh
Zero-point correction 0.105095 Eh
Thermal correction to Energy 0.111031 Eh
Thermal correction to Enthalpy 0.111975 Eh
Thermal correction to Gibbs Free Energy 0.074935 Eh
Sum of electronic and zero-point Energies -573.539707 Eh
Sum of electronic and thermal Energies -573.533771 Eh
Sum of electronic and thermal Enthalpies -573.532827 Eh
Sum of electronic and thermal Free Energies -573.569867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7289 0.0005 1.0074 1.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4670 -43.2784 -54.7486 -0.0018 -3.4449 -0.0009

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