GENERAL INFO

Title: 000141682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 2 N 1
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: -1436.68356880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 4.8659 0.0005 4.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4879 -97.7427 -105.5614 -0.0010 7.9741 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1436.68355786 Eh
Zero-point correction 0.175481 Eh
Thermal correction to Energy 0.188423 Eh
Thermal correction to Enthalpy 0.189367 Eh
Thermal correction to Gibbs Free Energy 0.134240 Eh
Sum of electronic and zero-point Energies -1436.508077 Eh
Sum of electronic and thermal Energies -1436.495135 Eh
Sum of electronic and thermal Enthalpies -1436.494191 Eh
Sum of electronic and thermal Free Energies -1436.549318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -4.8660 0.0000 4.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9498 -93.5947 -105.0997 -0.0003 -8.2755 0.0001

Report data Creative Commons License
This HTML file Creative Commons License