GENERAL INFO

Title: 000180250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109619
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: -1799.08570583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8936 0.5449 2.8303 3.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2617 -105.5154 -100.9669 -1.2853 -4.6596 -1.0189

JOB |

Energies

Energy Value Units
SCF Done: -1799.08575809 Eh
Zero-point correction 0.157404 Eh
Thermal correction to Energy 0.170643 Eh
Thermal correction to Enthalpy 0.171587 Eh
Thermal correction to Gibbs Free Energy 0.116338 Eh
Sum of electronic and zero-point Energies -1798.928354 Eh
Sum of electronic and thermal Energies -1798.915115 Eh
Sum of electronic and thermal Enthalpies -1798.914171 Eh
Sum of electronic and thermal Free Energies -1798.969420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4200 -1.6688 2.9886 3.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6438 -94.4151 -98.2619 -1.6254 1.3304 -4.8500

Report data Creative Commons License
This HTML file Creative Commons License