GENERAL INFO

Title: 000124991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 3 N 2
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: -1951.37374541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1976 -1.8302 0.6591 2.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8340 -118.6999 -125.6493 10.8804 -3.6798 -2.4299

JOB |

Energies

Energy Value Units
SCF Done: -1951.37374841 Eh
Zero-point correction 0.182623 Eh
Thermal correction to Energy 0.198592 Eh
Thermal correction to Enthalpy 0.199537 Eh
Thermal correction to Gibbs Free Energy 0.138372 Eh
Sum of electronic and zero-point Energies -1951.191125 Eh
Sum of electronic and thermal Energies -1951.175156 Eh
Sum of electronic and thermal Enthalpies -1951.174212 Eh
Sum of electronic and thermal Free Energies -1951.235376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0611 -1.8851 -0.7335 2.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1812 -116.6633 -125.2599 -13.2540 -4.6655 3.3565

Report data Creative Commons License
This HTML file Creative Commons License