GENERAL INFO

Title: 000297163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13Cl2N
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: -1667.39481822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0211 4.6464 1.9462 5.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8898 -128.4037 -119.0277 -0.9685 -1.1566 -3.0056

JOB |

Energies

Energy Value Units
SCF Done: -1667.39481237 Eh
Zero-point correction 0.254281 Eh
Thermal correction to Energy 0.272048 Eh
Thermal correction to Enthalpy 0.272992 Eh
Thermal correction to Gibbs Free Energy 0.205005 Eh
Sum of electronic and zero-point Energies -1667.140532 Eh
Sum of electronic and thermal Energies -1667.122765 Eh
Sum of electronic and thermal Enthalpies -1667.121820 Eh
Sum of electronic and thermal Free Energies -1667.189807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0496 4.6495 1.9380 5.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8179 -125.3703 -118.8214 -1.3325 -1.8921 -2.0852

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