GENERAL INFO

Title: 000158763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 Cl 2 N 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: -1585.00008074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2058 -0.4476 -4.2198 4.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3068 -68.9303 -78.1940 1.2619 -3.3553 -0.1439

JOB |

Energies

Energy Value Units
SCF Done: -1585.00013802 Eh
Zero-point correction 0.118020 Eh
Thermal correction to Energy 0.131037 Eh
Thermal correction to Enthalpy 0.131981 Eh
Thermal correction to Gibbs Free Energy 0.075702 Eh
Sum of electronic and zero-point Energies -1584.882118 Eh
Sum of electronic and thermal Energies -1584.869101 Eh
Sum of electronic and thermal Enthalpies -1584.868157 Eh
Sum of electronic and thermal Free Energies -1584.924436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9455 1.0314 -3.6231 4.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1303 -68.5770 -79.7955 -0.3555 -2.4486 -0.7514

Report data Creative Commons License
This HTML file Creative Commons License