GENERAL INFO

Title: 000266271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H5Cl2N2O3P
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: -1674.97420906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3624 4.5856 2.4506 6.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3210 -78.0910 -85.7344 -4.1351 5.7852 2.8107

JOB |

Energies

Energy Value Units
SCF Done: -1674.97424200 Eh
Zero-point correction 0.088574 Eh
Thermal correction to Energy 0.101650 Eh
Thermal correction to Enthalpy 0.102594 Eh
Thermal correction to Gibbs Free Energy 0.046929 Eh
Sum of electronic and zero-point Energies -1674.885668 Eh
Sum of electronic and thermal Energies -1674.872592 Eh
Sum of electronic and thermal Enthalpies -1674.871648 Eh
Sum of electronic and thermal Free Energies -1674.927313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7880 -4.3997 -2.1525 6.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7235 -79.4890 -84.6986 6.1965 -5.8361 2.0456

Report data Creative Commons License
This HTML file Creative Commons License