GENERAL INFO

Title: 000263568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2O3P
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: -2065.14475635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1628 0.0788 3.4565 3.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5094 -116.4222 -150.6482 6.9740 -6.1517 13.7050

JOB |

Energies

Energy Value Units
SCF Done: -2065.14476490 Eh
Zero-point correction 0.242257 Eh
Thermal correction to Energy 0.263570 Eh
Thermal correction to Enthalpy 0.264514 Eh
Thermal correction to Gibbs Free Energy 0.188417 Eh
Sum of electronic and zero-point Energies -2064.902508 Eh
Sum of electronic and thermal Energies -2064.881195 Eh
Sum of electronic and thermal Enthalpies -2064.880250 Eh
Sum of electronic and thermal Free Energies -2064.956348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1682 0.0918 -3.4543 3.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3737 -116.3887 -150.8944 -7.0314 -6.0303 -12.8985

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