GENERAL INFO

Title: 000024813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 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: -1796.23450027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0014 1.2252 1.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1291 -57.1278 -61.5244 0.0009 0.0035 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1796.23450019 Eh
Zero-point correction 0.007253 Eh
Thermal correction to Energy 0.014011 Eh
Thermal correction to Enthalpy 0.014955 Eh
Thermal correction to Gibbs Free Energy -0.025402 Eh
Sum of electronic and zero-point Energies -1796.227247 Eh
Sum of electronic and thermal Energies -1796.220489 Eh
Sum of electronic and thermal Enthalpies -1796.219545 Eh
Sum of electronic and thermal Free Energies -1796.259903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -0.0002 -1.2252 1.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1289 -57.1280 -62.0894 0.0006 -0.0065 0.0033

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