GENERAL INFO

Title: 000079484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -1258.49089238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9458 -1.4011 0.0003 1.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7091 -77.5536 -79.1466 8.2001 -0.0010 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1258.49089195 Eh
Zero-point correction 0.110300 Eh
Thermal correction to Energy 0.121265 Eh
Thermal correction to Enthalpy 0.122210 Eh
Thermal correction to Gibbs Free Energy 0.071903 Eh
Sum of electronic and zero-point Energies -1258.380592 Eh
Sum of electronic and thermal Energies -1258.369626 Eh
Sum of electronic and thermal Enthalpies -1258.368682 Eh
Sum of electronic and thermal Free Energies -1258.418989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9569 -1.3935 0.0003 1.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4523 -77.7645 -79.1466 8.2247 -0.0010 0.0018

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