GENERAL INFO

Title: 000073909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 O 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: -1257.28198860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0470 0.0000 -0.7587 5.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2055 -73.4506 -83.0498 0.0001 2.1715 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1257.28198712 Eh
Zero-point correction 0.090840 Eh
Thermal correction to Energy 0.100562 Eh
Thermal correction to Enthalpy 0.101506 Eh
Thermal correction to Gibbs Free Energy 0.054822 Eh
Sum of electronic and zero-point Energies -1257.191147 Eh
Sum of electronic and thermal Energies -1257.181425 Eh
Sum of electronic and thermal Enthalpies -1257.180481 Eh
Sum of electronic and thermal Free Energies -1257.227165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9492 0.0000 1.2470 5.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6326 -73.4506 -83.6984 0.0000 -1.6231 0.0002

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