GENERAL INFO

Title: 000109000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 F 1 N 1
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: -882.569653921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2871 0.9448 -0.0002 3.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5242 -55.7961 -64.2485 -2.0073 -0.0007 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -882.569669766 Eh
Zero-point correction 0.079197 Eh
Thermal correction to Energy 0.087528 Eh
Thermal correction to Enthalpy 0.088472 Eh
Thermal correction to Gibbs Free Energy 0.045261 Eh
Sum of electronic and zero-point Energies -882.490473 Eh
Sum of electronic and thermal Energies -882.482142 Eh
Sum of electronic and thermal Enthalpies -882.481198 Eh
Sum of electronic and thermal Free Energies -882.524409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4083 -0.2849 -0.0002 3.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0311 -57.3821 -64.2495 -7.7868 0.0006 0.0003

Report data Creative Commons License
This HTML file Creative Commons License