GENERAL INFO

Title: 000149844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 1 O 2 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: -1453.31206506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4631 -1.2742 3.2922 5.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4578 -110.8515 -108.2635 -5.2690 0.8722 6.1498

JOB |

Energies

Energy Value Units
SCF Done: -1453.31199776 Eh
Zero-point correction 0.214106 Eh
Thermal correction to Energy 0.230732 Eh
Thermal correction to Enthalpy 0.231677 Eh
Thermal correction to Gibbs Free Energy 0.166624 Eh
Sum of electronic and zero-point Energies -1453.097892 Eh
Sum of electronic and thermal Energies -1453.081265 Eh
Sum of electronic and thermal Enthalpies -1453.080321 Eh
Sum of electronic and thermal Free Energies -1453.145374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4233 1.7614 3.1175 5.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1430 -110.0496 -107.7571 -5.2526 -2.5081 -5.8510

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