GENERAL INFO

Title: 000145246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1550.81338197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7920 -1.5674 -0.3789 3.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7464 -122.1773 -123.7910 -1.1010 -0.0081 -2.2336

JOB |

Energies

Energy Value Units
SCF Done: -1550.81337613 Eh
Zero-point correction 0.190518 Eh
Thermal correction to Energy 0.206221 Eh
Thermal correction to Enthalpy 0.207165 Eh
Thermal correction to Gibbs Free Energy 0.144420 Eh
Sum of electronic and zero-point Energies -1550.622858 Eh
Sum of electronic and thermal Energies -1550.607155 Eh
Sum of electronic and thermal Enthalpies -1550.606211 Eh
Sum of electronic and thermal Free Energies -1550.668956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8378 -1.5234 0.1512 3.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1341 -124.2934 -122.3076 -0.2747 1.2832 -2.5660

Report data Creative Commons License
This HTML file Creative Commons License