GENERAL INFO

Title: 000142559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 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: -683.473813994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8636 -27.9794 -27.9339 -1.8765 -2.4393 0.0859

JOB |

Energies

Energy Value Units
SCF Done: -683.473799051 Eh
Zero-point correction 0.016268 Eh
Thermal correction to Energy 0.019592 Eh
Thermal correction to Enthalpy 0.020536 Eh
Thermal correction to Gibbs Free Energy -0.008646 Eh
Sum of electronic and zero-point Energies -683.457531 Eh
Sum of electronic and thermal Energies -683.454207 Eh
Sum of electronic and thermal Enthalpies -683.453263 Eh
Sum of electronic and thermal Free Energies -683.482445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6061 -28.1259 -28.0455 3.1495 0.0000 0.0000

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