GENERAL INFO

Title: 000181145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106338
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: -342.918959501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6373 0.0321 1.2355 1.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3000 -14.8581 -16.5255 -0.0221 -0.8615 -0.0429

JOB |

Energies

Energy Value Units
SCF Done: -342.918956194 Eh
Zero-point correction 0.022632 Eh
Thermal correction to Energy 0.025549 Eh
Thermal correction to Enthalpy 0.026493 Eh
Thermal correction to Gibbs Free Energy 0.001523 Eh
Sum of electronic and zero-point Energies -342.896324 Eh
Sum of electronic and thermal Energies -342.893408 Eh
Sum of electronic and thermal Enthalpies -342.892463 Eh
Sum of electronic and thermal Free Energies -342.917433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0007 1.3906 1.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.8556 -14.8570 -17.2570 0.0000 0.0003 -0.0013

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