GENERAL INFO

Title: 000074232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 O 2 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: -1182.17610821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8594 0.0001 -1.6258 3.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0370 -68.8740 -75.6715 -0.0001 -8.3843 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1182.17604348 Eh
Zero-point correction 0.087339 Eh
Thermal correction to Energy 0.095941 Eh
Thermal correction to Enthalpy 0.096885 Eh
Thermal correction to Gibbs Free Energy 0.052696 Eh
Sum of electronic and zero-point Energies -1182.088705 Eh
Sum of electronic and thermal Energies -1182.080102 Eh
Sum of electronic and thermal Enthalpies -1182.079158 Eh
Sum of electronic and thermal Free Energies -1182.123347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9938 0.0000 -1.3625 3.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0553 -68.8740 -73.9891 0.0001 -7.9884 0.0000

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