GENERAL INFO

Title: 000256256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Cl2N2
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: -1533.56390306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5471 -1.0240 -0.7494 4.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9620 -118.6555 -118.2808 -1.3673 -5.3132 -1.5245

JOB |

Energies

Energy Value Units
SCF Done: -1533.56391013 Eh
Zero-point correction 0.265105 Eh
Thermal correction to Energy 0.281315 Eh
Thermal correction to Enthalpy 0.282259 Eh
Thermal correction to Gibbs Free Energy 0.219510 Eh
Sum of electronic and zero-point Energies -1533.298805 Eh
Sum of electronic and thermal Energies -1533.282595 Eh
Sum of electronic and thermal Enthalpies -1533.281651 Eh
Sum of electronic and thermal Free Energies -1533.344400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6758 0.6463 -0.0682 4.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3995 -118.4546 -116.9085 6.6721 3.5165 0.2908

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