GENERAL INFO

Title: 000287901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2N2O
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: -1643.19176450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0340 1.9777 2.3513 3.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0541 -126.1678 -123.3880 0.1161 -12.1982 1.0378

JOB |

Energies

Energy Value Units
SCF Done: -1643.19178348 Eh
Zero-point correction 0.205589 Eh
Thermal correction to Energy 0.222434 Eh
Thermal correction to Enthalpy 0.223378 Eh
Thermal correction to Gibbs Free Energy 0.157987 Eh
Sum of electronic and zero-point Energies -1642.986195 Eh
Sum of electronic and thermal Energies -1642.969350 Eh
Sum of electronic and thermal Enthalpies -1642.968406 Eh
Sum of electronic and thermal Free Energies -1643.033796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7818 2.7644 -1.6609 3.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0888 -122.7581 -127.1234 -13.9274 -0.7095 -0.2788

Report data Creative Commons License
This HTML file Creative Commons License