GENERAL INFO

Title: 000143409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 O 1 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: -418.064652809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7455 0.1290 -0.8032 1.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9302 -19.8898 -20.5689 1.1297 -4.4250 -0.6032

JOB |

Energies

Energy Value Units
SCF Done: -418.064653201 Eh
Zero-point correction 0.029090 Eh
Thermal correction to Energy 0.032746 Eh
Thermal correction to Enthalpy 0.033690 Eh
Thermal correction to Gibbs Free Energy 0.004782 Eh
Sum of electronic and zero-point Energies -418.035563 Eh
Sum of electronic and thermal Energies -418.031907 Eh
Sum of electronic and thermal Enthalpies -418.030963 Eh
Sum of electronic and thermal Free Energies -418.059872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6777 -0.8698 -0.0472 1.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.4835 -20.8957 -20.2267 -4.6815 -0.3009 -0.0624

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