GENERAL INFO

Title: 000273222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13Cl2N
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: -1629.32910062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1880 -0.0979 -0.2783 3.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0668 -134.4867 -127.7737 0.1847 -4.3663 -6.0869

JOB |

Energies

Energy Value Units
SCF Done: -1629.32911555 Eh
Zero-point correction 0.248289 Eh
Thermal correction to Energy 0.266079 Eh
Thermal correction to Enthalpy 0.267024 Eh
Thermal correction to Gibbs Free Energy 0.200141 Eh
Sum of electronic and zero-point Energies -1629.080827 Eh
Sum of electronic and thermal Energies -1629.063036 Eh
Sum of electronic and thermal Enthalpies -1629.062092 Eh
Sum of electronic and thermal Free Energies -1629.128974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1920 0.2075 0.1411 3.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5447 -124.8453 -137.4773 -3.4636 -1.1538 3.1135

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