GENERAL INFO

Title: 000069010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 2 O 4 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: -2254.43835888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0300 -0.8076 0.6124 1.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0256 -148.3277 -162.2055 -3.6177 6.0970 11.9996

JOB |

Energies

Energy Value Units
SCF Done: -2254.43832774 Eh
Zero-point correction 0.263435 Eh
Thermal correction to Energy 0.286684 Eh
Thermal correction to Enthalpy 0.287628 Eh
Thermal correction to Gibbs Free Energy 0.203354 Eh
Sum of electronic and zero-point Energies -2254.174893 Eh
Sum of electronic and thermal Energies -2254.151644 Eh
Sum of electronic and thermal Enthalpies -2254.150699 Eh
Sum of electronic and thermal Free Energies -2254.234973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3726 0.3129 0.3227 1.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6391 -146.2552 -155.4383 0.3495 14.0935 3.2871

Report data Creative Commons License
This HTML file Creative Commons License