GENERAL INFO

Title: 000294961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Cl2N2O
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: -1722.95613463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3323 4.1077 -0.0020 4.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7208 -135.2773 -143.9105 6.3474 -0.0013 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1722.95614763 Eh
Zero-point correction 0.284879 Eh
Thermal correction to Energy 0.305394 Eh
Thermal correction to Enthalpy 0.306338 Eh
Thermal correction to Gibbs Free Energy 0.232763 Eh
Sum of electronic and zero-point Energies -1722.671268 Eh
Sum of electronic and thermal Energies -1722.650753 Eh
Sum of electronic and thermal Enthalpies -1722.649809 Eh
Sum of electronic and thermal Free Energies -1722.723384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3653 -4.0968 -0.0001 4.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7837 -134.8490 -143.9107 4.8585 -0.0009 0.0013

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