GENERAL INFO

Title: 000068973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -382.178855034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0660 -0.2273 0.9326 1.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0669 -21.2700 -22.6440 0.4440 -1.8222 0.3560

JOB |

Energies

Energy Value Units
SCF Done: -382.178851861 Eh
Zero-point correction 0.053104 Eh
Thermal correction to Energy 0.056919 Eh
Thermal correction to Enthalpy 0.057863 Eh
Thermal correction to Gibbs Free Energy 0.028483 Eh
Sum of electronic and zero-point Energies -382.125748 Eh
Sum of electronic and thermal Energies -382.121933 Eh
Sum of electronic and thermal Enthalpies -382.120989 Eh
Sum of electronic and thermal Free Energies -382.150369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0097 -0.0001 1.0189 1.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3057 -21.1832 -23.0303 -0.0004 1.6488 0.0003

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