GENERAL INFO

Title: 000262471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14Cl2N2O
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: -1379.26718506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5189 1.8594 1.9507 3.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4280 -92.1275 -82.9587 10.7017 11.8047 -3.0612

JOB |

Energies

Energy Value Units
SCF Done: -1379.26715199 Eh
Zero-point correction 0.210913 Eh
Thermal correction to Energy 0.225068 Eh
Thermal correction to Enthalpy 0.226013 Eh
Thermal correction to Gibbs Free Energy 0.167858 Eh
Sum of electronic and zero-point Energies -1379.056239 Eh
Sum of electronic and thermal Energies -1379.042084 Eh
Sum of electronic and thermal Enthalpies -1379.041139 Eh
Sum of electronic and thermal Free Energies -1379.099294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7944 2.2441 -0.8720 3.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5826 -90.4279 -82.0275 -14.1666 5.4122 -2.4360

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