GENERAL INFO

Title: 000266477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClFN2O
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: -1244.97816453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5191 -3.0909 -0.0005 3.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7869 -96.0843 -116.6051 -12.0178 -0.0014 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1244.97814278 Eh
Zero-point correction 0.203196 Eh
Thermal correction to Energy 0.218917 Eh
Thermal correction to Enthalpy 0.219861 Eh
Thermal correction to Gibbs Free Energy 0.157273 Eh
Sum of electronic and zero-point Energies -1244.774947 Eh
Sum of electronic and thermal Energies -1244.759226 Eh
Sum of electronic and thermal Enthalpies -1244.758282 Eh
Sum of electronic and thermal Free Energies -1244.820870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6561 -3.0648 0.0005 3.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2598 -95.7420 -116.6038 11.3699 -0.0015 -0.0030

Report data Creative Commons License
This HTML file Creative Commons License