GENERAL INFO

Title: 000282045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14Cl2NO3P
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: -1777.90609035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5717 2.3631 -2.7760 3.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3452 -118.4959 -96.7679 -8.3759 4.7558 8.9809

JOB |

Energies

Energy Value Units
SCF Done: -1777.90614197 Eh
Zero-point correction 0.207103 Eh
Thermal correction to Energy 0.225081 Eh
Thermal correction to Enthalpy 0.226025 Eh
Thermal correction to Gibbs Free Energy 0.157793 Eh
Sum of electronic and zero-point Energies -1777.699039 Eh
Sum of electronic and thermal Energies -1777.681061 Eh
Sum of electronic and thermal Enthalpies -1777.680117 Eh
Sum of electronic and thermal Free Energies -1777.748349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2194 -0.3082 2.3033 3.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6594 -111.9134 -94.3886 -13.4380 -2.6911 -4.9165

Report data Creative Commons License
This HTML file Creative Commons License