GENERAL INFO

Title: 000296123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14Cl2N2
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: -1684.65914673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7306 0.4465 -0.0882 1.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5564 -116.0300 -139.7789 -2.0883 0.8197 2.0799

JOB |

Energies

Energy Value Units
SCF Done: -1684.65907253 Eh
Zero-point correction 0.266311 Eh
Thermal correction to Energy 0.284205 Eh
Thermal correction to Enthalpy 0.285149 Eh
Thermal correction to Gibbs Free Energy 0.219506 Eh
Sum of electronic and zero-point Energies -1684.392761 Eh
Sum of electronic and thermal Energies -1684.374867 Eh
Sum of electronic and thermal Enthalpies -1684.373923 Eh
Sum of electronic and thermal Free Energies -1684.439566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7780 0.1733 0.0957 1.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2253 -116.4121 -139.7532 -4.4460 1.2938 -2.1307

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