GENERAL INFO

Title: 000295186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2N2O
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: -1644.45274378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8070 1.3934 -0.1005 2.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1758 -118.0963 -130.6782 -0.6867 0.3190 -0.6572

JOB |

Energies

Energy Value Units
SCF Done: -1644.45275264 Eh
Zero-point correction 0.229425 Eh
Thermal correction to Energy 0.246342 Eh
Thermal correction to Enthalpy 0.247286 Eh
Thermal correction to Gibbs Free Energy 0.182325 Eh
Sum of electronic and zero-point Energies -1644.223328 Eh
Sum of electronic and thermal Energies -1644.206411 Eh
Sum of electronic and thermal Enthalpies -1644.205467 Eh
Sum of electronic and thermal Free Energies -1644.270427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7885 1.4208 0.0005 2.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5482 -118.8472 -130.7192 0.4216 0.0721 -0.0229

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