GENERAL INFO

Title: 000180249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1799.10953738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9864 1.4993 -1.4404 4.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7551 -97.8670 -101.6395 0.1819 6.6786 -4.4436

JOB |

Energies

Energy Value Units
SCF Done: -1799.10956562 Eh
Zero-point correction 0.156888 Eh
Thermal correction to Energy 0.170402 Eh
Thermal correction to Enthalpy 0.171346 Eh
Thermal correction to Gibbs Free Energy 0.115560 Eh
Sum of electronic and zero-point Energies -1798.952678 Eh
Sum of electronic and thermal Energies -1798.939164 Eh
Sum of electronic and thermal Enthalpies -1798.938219 Eh
Sum of electronic and thermal Free Energies -1798.994006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7642 -1.2147 2.1382 4.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5884 -100.6449 -95.5125 -4.8597 4.8083 0.0920

Report data Creative Commons License
This HTML file Creative Commons License