GENERAL INFO

Title: 000142366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 4 N 1 P 2
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: -2808.30745179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4687 0.0006 -0.0002 0.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2079 -135.3010 -118.0173 -0.0271 -0.0033 0.1604

JOB |

Energies

Energy Value Units
SCF Done: -2808.30745244 Eh
Zero-point correction 0.101046 Eh
Thermal correction to Energy 0.116297 Eh
Thermal correction to Enthalpy 0.117242 Eh
Thermal correction to Gibbs Free Energy 0.054557 Eh
Sum of electronic and zero-point Energies -2808.206406 Eh
Sum of electronic and thermal Energies -2808.191155 Eh
Sum of electronic and thermal Enthalpies -2808.190211 Eh
Sum of electronic and thermal Free Energies -2808.252895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.4687 -0.0003 0.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3025 -103.7063 -118.0159 0.0035 0.0168 0.0011

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