GENERAL INFO

Title: 000139283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 4 P 2
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: -684.671615895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.6935 0.3084 1.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8618 -29.4108 -29.7321 0.5395 -2.9621 0.0602

JOB |

Energies

Energy Value Units
SCF Done: -684.671611558 Eh
Zero-point correction 0.032698 Eh
Thermal correction to Energy 0.037091 Eh
Thermal correction to Enthalpy 0.038035 Eh
Thermal correction to Gibbs Free Energy 0.006198 Eh
Sum of electronic and zero-point Energies -684.638913 Eh
Sum of electronic and thermal Energies -684.634520 Eh
Sum of electronic and thermal Enthalpies -684.633576 Eh
Sum of electronic and thermal Free Energies -684.665414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0029 1.7213 1.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0105 -29.5944 -29.8909 2.9793 0.0050 0.0003

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