GENERAL INFO

Title: 000107579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 2 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: -1644.88027931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2106 -1.0211 0.2998 7.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6845 -89.0026 -98.6225 -3.5413 0.9070 -2.5085

JOB |

Energies

Energy Value Units
SCF Done: -1644.88033949 Eh
Zero-point correction 0.128860 Eh
Thermal correction to Energy 0.141352 Eh
Thermal correction to Enthalpy 0.142296 Eh
Thermal correction to Gibbs Free Energy 0.087579 Eh
Sum of electronic and zero-point Energies -1644.751479 Eh
Sum of electronic and thermal Energies -1644.738987 Eh
Sum of electronic and thermal Enthalpies -1644.738043 Eh
Sum of electronic and thermal Free Energies -1644.792760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1333 -1.4979 0.0027 7.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4602 -89.1193 -99.2382 3.5658 -0.0034 -0.0259

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