GENERAL INFO

Title: 000054110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 2 N 1 O 3 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: -1855.23130733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6797 -1.4687 1.7769 5.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1364 -125.7982 -117.6237 -0.6719 3.3420 13.6923

JOB |

Energies

Energy Value Units
SCF Done: -1855.23126268 Eh
Zero-point correction 0.244872 Eh
Thermal correction to Energy 0.262683 Eh
Thermal correction to Enthalpy 0.263627 Eh
Thermal correction to Gibbs Free Energy 0.195498 Eh
Sum of electronic and zero-point Energies -1854.986390 Eh
Sum of electronic and thermal Energies -1854.968580 Eh
Sum of electronic and thermal Enthalpies -1854.967636 Eh
Sum of electronic and thermal Free Energies -1855.035765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1647 0.5376 0.5003 5.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1414 -133.7244 -108.1774 8.0314 -0.5295 -3.7728

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