GENERAL INFO

Title: 000089816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 1 O 1 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: -1337.76520976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5115 -4.0043 -1.5864 4.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7409 -99.1313 -110.0831 1.3781 3.3907 -7.4005

JOB |

Energies

Energy Value Units
SCF Done: -1337.76518993 Eh
Zero-point correction 0.163680 Eh
Thermal correction to Energy 0.175845 Eh
Thermal correction to Enthalpy 0.176789 Eh
Thermal correction to Gibbs Free Energy 0.124437 Eh
Sum of electronic and zero-point Energies -1337.601510 Eh
Sum of electronic and thermal Energies -1337.589345 Eh
Sum of electronic and thermal Enthalpies -1337.588401 Eh
Sum of electronic and thermal Free Energies -1337.640753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5456 -4.1861 -0.9977 4.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8184 -98.3216 -107.5913 1.5021 3.0708 -7.9554

Report data Creative Commons License
This HTML file Creative Commons License