GENERAL INFO

Title: 000248904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7Cl2O2P
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: -1681.97981634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6796 0.5531 -0.2680 4.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8387 -89.2597 -96.2546 3.3320 -1.3765 2.6215

JOB |

Energies

Energy Value Units
SCF Done: -1681.97979104 Eh
Zero-point correction 0.125779 Eh
Thermal correction to Energy 0.139180 Eh
Thermal correction to Enthalpy 0.140125 Eh
Thermal correction to Gibbs Free Energy 0.082176 Eh
Sum of electronic and zero-point Energies -1681.854012 Eh
Sum of electronic and thermal Energies -1681.840611 Eh
Sum of electronic and thermal Enthalpies -1681.839667 Eh
Sum of electronic and thermal Free Energies -1681.897615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5608 -1.1582 -0.3615 4.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8508 -89.3329 -96.9362 2.0125 1.6127 0.0096

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