GENERAL INFO

Title: 000139504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 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: -342.918960072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6370 0.0329 1.2351 1.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3013 -14.8577 -16.5292 -0.0230 -0.8629 -0.0445

JOB |

Energies

Energy Value Units
SCF Done: -342.918961242 Eh
Zero-point correction 0.022603 Eh
Thermal correction to Energy 0.025519 Eh
Thermal correction to Enthalpy 0.026463 Eh
Thermal correction to Gibbs Free Energy 0.001492 Eh
Sum of electronic and zero-point Energies -342.896358 Eh
Sum of electronic and thermal Energies -342.893442 Eh
Sum of electronic and thermal Enthalpies -342.892498 Eh
Sum of electronic and thermal Free Energies -342.917469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 1.3901 1.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.8561 -14.8565 -17.2622 0.0000 0.0003 -0.0004

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