GENERAL INFO

Title: 000072051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 2 N 2
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: -1722.67591925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0535 3.7149 0.3277 3.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3010 -149.5640 -139.4433 16.2019 7.4279 -10.8128

JOB |

Energies

Energy Value Units
SCF Done: -1722.67590085 Eh
Zero-point correction 0.272712 Eh
Thermal correction to Energy 0.290743 Eh
Thermal correction to Enthalpy 0.291687 Eh
Thermal correction to Gibbs Free Energy 0.225212 Eh
Sum of electronic and zero-point Energies -1722.403189 Eh
Sum of electronic and thermal Energies -1722.385158 Eh
Sum of electronic and thermal Enthalpies -1722.384214 Eh
Sum of electronic and thermal Free Energies -1722.450689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4930 -3.6879 -0.2631 3.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6216 -148.7158 -135.6947 19.4396 -5.1548 7.6368

Report data Creative Commons License
This HTML file Creative Commons License