GENERAL INFO

Title: 000241584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl2
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: -1420.64938078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7465 -1.8215 0.9946 2.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8456 -107.8769 -91.7412 9.3533 4.7419 3.1635

JOB |

Energies

Energy Value Units
SCF Done: -1420.64938462 Eh
Zero-point correction 0.187133 Eh
Thermal correction to Energy 0.200212 Eh
Thermal correction to Enthalpy 0.201156 Eh
Thermal correction to Gibbs Free Energy 0.144797 Eh
Sum of electronic and zero-point Energies -1420.462251 Eh
Sum of electronic and thermal Energies -1420.449172 Eh
Sum of electronic and thermal Enthalpies -1420.448228 Eh
Sum of electronic and thermal Free Energies -1420.504588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6353 -1.6887 1.3528 2.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5131 -103.3961 -93.7203 10.9956 1.2077 6.4306

Report data Creative Commons License
This HTML file Creative Commons License