GENERAL INFO

Title: 000140819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 1 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -876.285951525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6560 -2.4532 0.0000 2.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4605 -30.6868 -28.8862 -1.8283 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -876.285975037 Eh
Zero-point correction 0.003812 Eh
Thermal correction to Energy 0.007500 Eh
Thermal correction to Enthalpy 0.008445 Eh
Thermal correction to Gibbs Free Energy -0.023116 Eh
Sum of electronic and zero-point Energies -876.282163 Eh
Sum of electronic and thermal Energies -876.278475 Eh
Sum of electronic and thermal Enthalpies -876.277530 Eh
Sum of electronic and thermal Free Energies -876.309091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4150 2.1081 0.0000 2.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7866 -31.2967 -28.8863 -2.8038 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License