GENERAL INFO

Title: 000104561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 4 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: -2561.47246877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2036 1.2610 0.2318 3.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5335 -116.3208 -112.0223 -1.6503 -2.6220 1.3263

JOB |

Energies

Energy Value Units
SCF Done: -2561.47248646 Eh
Zero-point correction 0.079352 Eh
Thermal correction to Energy 0.093452 Eh
Thermal correction to Enthalpy 0.094396 Eh
Thermal correction to Gibbs Free Energy 0.034406 Eh
Sum of electronic and zero-point Energies -2561.393134 Eh
Sum of electronic and thermal Energies -2561.379035 Eh
Sum of electronic and thermal Enthalpies -2561.378091 Eh
Sum of electronic and thermal Free Energies -2561.438081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7035 2.1441 0.0142 3.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2934 -113.1344 -112.8263 -5.5766 -1.4399 2.7676

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