GENERAL INFO

Title: 000298427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12Cl3OP
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: -2031.73092298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0451 -0.0444 2.5523 2.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6048 -110.2009 -101.1434 -0.0262 -0.0811 -0.0556

JOB |

Energies

Energy Value Units
SCF Done: -2031.73089302 Eh
Zero-point correction 0.174158 Eh
Thermal correction to Energy 0.189329 Eh
Thermal correction to Enthalpy 0.190274 Eh
Thermal correction to Gibbs Free Energy 0.127308 Eh
Sum of electronic and zero-point Energies -2031.556735 Eh
Sum of electronic and thermal Energies -2031.541564 Eh
Sum of electronic and thermal Enthalpies -2031.540619 Eh
Sum of electronic and thermal Free Energies -2031.603585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0392 0.0085 -2.5530 2.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6028 -110.2043 -101.3443 -0.0462 0.0523 0.0579

Report data Creative Commons License
This HTML file Creative Commons License