GENERAL INFO

Title: 000246037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3Cl3N2
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: -1795.52686572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3687 -1.8916 0.0001 3.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9466 -93.8747 -95.2017 3.4258 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1795.52687765 Eh
Zero-point correction 0.091543 Eh
Thermal correction to Energy 0.102188 Eh
Thermal correction to Enthalpy 0.103132 Eh
Thermal correction to Gibbs Free Energy 0.053574 Eh
Sum of electronic and zero-point Energies -1795.435335 Eh
Sum of electronic and thermal Energies -1795.424690 Eh
Sum of electronic and thermal Enthalpies -1795.423745 Eh
Sum of electronic and thermal Free Energies -1795.473303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2835 2.0357 0.0001 3.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7136 -93.5570 -95.2022 3.2079 0.0000 0.0001

Report data Creative Commons License
This HTML file Creative Commons License