GENERAL INFO

Title: 000139510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 5 P 3
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: -1026.42708422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0224 -0.8153 -0.8533 1.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5782 -48.0754 -42.8534 0.5797 -3.1538 1.2890

JOB |

Energies

Energy Value Units
SCF Done: -1026.42708750 Eh
Zero-point correction 0.042251 Eh
Thermal correction to Energy 0.048662 Eh
Thermal correction to Enthalpy 0.049606 Eh
Thermal correction to Gibbs Free Energy 0.011264 Eh
Sum of electronic and zero-point Energies -1026.384837 Eh
Sum of electronic and thermal Energies -1026.378425 Eh
Sum of electronic and thermal Enthalpies -1026.377481 Eh
Sum of electronic and thermal Free Energies -1026.415824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0669 0.9026 0.7576 1.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0228 -47.6713 -43.8427 0.1638 2.8879 1.8650

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