GENERAL INFO

Title: 000038705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 2 O 3 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: -1987.81140367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3071 1.6856 -1.0322 2.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4345 -132.3645 -128.3760 5.6087 0.3200 3.3566

JOB |

Energies

Energy Value Units
SCF Done: -1987.81136319 Eh
Zero-point correction 0.208836 Eh
Thermal correction to Energy 0.227434 Eh
Thermal correction to Enthalpy 0.228378 Eh
Thermal correction to Gibbs Free Energy 0.156977 Eh
Sum of electronic and zero-point Energies -1987.602527 Eh
Sum of electronic and thermal Energies -1987.583930 Eh
Sum of electronic and thermal Enthalpies -1987.582985 Eh
Sum of electronic and thermal Free Energies -1987.654386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4059 -1.5903 1.0531 2.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7021 -129.9619 -128.7651 -5.2992 1.3813 2.5627

Report data Creative Commons License
This HTML file Creative Commons License