GENERAL INFO

Title: 000123328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 2 F 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1436.01683095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -1.1926 -0.4834 1.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6695 -50.8010 -53.4782 0.0015 0.0002 -1.1169

JOB |

Energies

Energy Value Units
SCF Done: -1436.01684042 Eh
Zero-point correction 0.008412 Eh
Thermal correction to Energy 0.014696 Eh
Thermal correction to Enthalpy 0.015640 Eh
Thermal correction to Gibbs Free Energy -0.023079 Eh
Sum of electronic and zero-point Energies -1436.008429 Eh
Sum of electronic and thermal Energies -1436.002145 Eh
Sum of electronic and thermal Enthalpies -1436.001201 Eh
Sum of electronic and thermal Free Energies -1436.039919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.2758 0.1691 1.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6694 -52.2278 -52.7622 -0.0002 0.0001 1.6531

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