GENERAL INFO

Title: 000283502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7Cl2OP
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: -1606.82571869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1822 2.5414 2.0333 4.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9272 -94.5189 -88.4320 4.8260 2.5861 -2.9125

JOB |

Energies

Energy Value Units
SCF Done: -1606.82569327 Eh
Zero-point correction 0.123391 Eh
Thermal correction to Energy 0.134971 Eh
Thermal correction to Enthalpy 0.135915 Eh
Thermal correction to Gibbs Free Energy 0.083874 Eh
Sum of electronic and zero-point Energies -1606.702303 Eh
Sum of electronic and thermal Energies -1606.690723 Eh
Sum of electronic and thermal Enthalpies -1606.689779 Eh
Sum of electronic and thermal Free Energies -1606.741819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2634 2.7135 -1.6442 4.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8380 -95.2210 -86.2671 -0.8802 3.4736 3.2025

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