GENERAL INFO

Title: 000284559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl2F3NO
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: -1655.90597235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2343 -3.0806 0.0026 4.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6724 -103.6360 -100.4871 2.3241 0.0413 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -1655.90606880 Eh
Zero-point correction 0.109011 Eh
Thermal correction to Energy 0.122801 Eh
Thermal correction to Enthalpy 0.123745 Eh
Thermal correction to Gibbs Free Energy 0.065676 Eh
Sum of electronic and zero-point Energies -1655.797058 Eh
Sum of electronic and thermal Energies -1655.783268 Eh
Sum of electronic and thermal Enthalpies -1655.782324 Eh
Sum of electronic and thermal Free Energies -1655.840393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7288 3.5364 -0.0078 4.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2821 -103.2215 -100.4876 -2.2874 -0.0383 0.0043

Report data Creative Commons License
This HTML file Creative Commons License