GENERAL INFO

Title: 000012573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 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: -1492.46289674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4094 -0.9598 0.2980 4.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2382 -67.9389 -80.0643 -2.0023 0.6997 -4.8576

JOB |

Energies

Energy Value Units
SCF Done: -1492.46290217 Eh
Zero-point correction 0.092102 Eh
Thermal correction to Energy 0.101329 Eh
Thermal correction to Enthalpy 0.102274 Eh
Thermal correction to Gibbs Free Energy 0.055281 Eh
Sum of electronic and zero-point Energies -1492.370800 Eh
Sum of electronic and thermal Energies -1492.361573 Eh
Sum of electronic and thermal Enthalpies -1492.360629 Eh
Sum of electronic and thermal Free Energies -1492.407621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4193 -0.0045 0.9604 4.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4992 -81.7673 -66.2174 -0.0012 -1.3367 -0.2354

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