GENERAL INFO

Title: 000075508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -1147.69993706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2259 -0.0006 -2.6423 5.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9107 -71.1683 -71.5965 0.0014 5.2444 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1147.70001466 Eh
Zero-point correction 0.146939 Eh
Thermal correction to Energy 0.157090 Eh
Thermal correction to Enthalpy 0.158034 Eh
Thermal correction to Gibbs Free Energy 0.111478 Eh
Sum of electronic and zero-point Energies -1147.553075 Eh
Sum of electronic and thermal Energies -1147.542925 Eh
Sum of electronic and thermal Enthalpies -1147.541981 Eh
Sum of electronic and thermal Free Energies -1147.588536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7323 -1.1967 0.0000 5.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2333 -68.8283 -71.1682 -3.6208 0.0000 0.0001

Report data Creative Commons License
This HTML file Creative Commons License