GENERAL INFO

Title: 000069879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 3 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: -2102.10056150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2428 -1.1327 -0.1905 2.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0675 -95.9843 -99.6966 1.4290 0.4645 -4.2810

JOB |

Energies

Energy Value Units
SCF Done: -2102.10056882 Eh
Zero-point correction 0.089021 Eh
Thermal correction to Energy 0.101824 Eh
Thermal correction to Enthalpy 0.102768 Eh
Thermal correction to Gibbs Free Energy 0.046171 Eh
Sum of electronic and zero-point Energies -2102.011548 Eh
Sum of electronic and thermal Energies -2101.998745 Eh
Sum of electronic and thermal Enthalpies -2101.997800 Eh
Sum of electronic and thermal Free Energies -2102.054398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1443 0.4342 1.2491 2.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9566 -95.9702 -100.0302 -1.2834 -1.5302 3.8323

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