GENERAL INFO

Title: 000206013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16Cl2N2O
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: -1684.81340298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8319 -3.7286 1.4658 4.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7537 -136.0327 -130.6872 -20.2155 -4.0819 2.0545

JOB |

Energies

Energy Value Units
SCF Done: -1684.81331805 Eh
Zero-point correction 0.277164 Eh
Thermal correction to Energy 0.297386 Eh
Thermal correction to Enthalpy 0.298330 Eh
Thermal correction to Gibbs Free Energy 0.224325 Eh
Sum of electronic and zero-point Energies -1684.536154 Eh
Sum of electronic and thermal Energies -1684.515932 Eh
Sum of electronic and thermal Enthalpies -1684.514988 Eh
Sum of electronic and thermal Free Energies -1684.588993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3418 2.9820 -2.0035 4.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2458 -131.5804 -131.8078 20.0569 0.2832 2.0833

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