GENERAL INFO

Title: 000077348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -574.769982548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1065 -0.0584 -1.0874 1.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9002 -47.5208 -53.8909 1.7872 -0.3960 0.2524

JOB |

Energies

Energy Value Units
SCF Done: -574.769985596 Eh
Zero-point correction 0.126314 Eh
Thermal correction to Energy 0.135589 Eh
Thermal correction to Enthalpy 0.136533 Eh
Thermal correction to Gibbs Free Energy 0.091633 Eh
Sum of electronic and zero-point Energies -574.643671 Eh
Sum of electronic and thermal Energies -574.634397 Eh
Sum of electronic and thermal Enthalpies -574.633453 Eh
Sum of electronic and thermal Free Energies -574.678353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0395 0.0269 1.0930 1.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5109 -47.9963 -53.4544 -1.5465 0.7401 0.5530

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