GENERAL INFO

Title: 000248905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150207
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: -1681.97963061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2545 0.6075 -0.2875 5.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0077 -91.2289 -95.5650 3.2063 -1.2884 3.4755

JOB |

Energies

Energy Value Units
SCF Done: -1681.97960766 Eh
Zero-point correction 0.125537 Eh
Thermal correction to Energy 0.138119 Eh
Thermal correction to Enthalpy 0.139063 Eh
Thermal correction to Gibbs Free Energy 0.083599 Eh
Sum of electronic and zero-point Energies -1681.854071 Eh
Sum of electronic and thermal Energies -1681.841489 Eh
Sum of electronic and thermal Enthalpies -1681.840545 Eh
Sum of electronic and thermal Free Energies -1681.896009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1852 0.5530 -0.9281 5.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5663 -91.7461 -95.5555 0.7332 -2.4870 -3.1640

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