GENERAL INFO

Title: 000290995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl2N
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: -1474.69317019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4507 -3.2029 0.9080 3.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0105 -108.9771 -104.4024 11.3573 1.5219 3.2673

JOB |

Energies

Energy Value Units
SCF Done: -1474.69319890 Eh
Zero-point correction 0.179791 Eh
Thermal correction to Energy 0.193621 Eh
Thermal correction to Enthalpy 0.194565 Eh
Thermal correction to Gibbs Free Energy 0.137207 Eh
Sum of electronic and zero-point Energies -1474.513407 Eh
Sum of electronic and thermal Energies -1474.499578 Eh
Sum of electronic and thermal Enthalpies -1474.498633 Eh
Sum of electronic and thermal Free Energies -1474.555992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8613 -3.5263 0.1076 3.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5889 -105.2832 -103.7965 11.8755 4.4653 1.2220

Report data Creative Commons License
This HTML file Creative Commons License