GENERAL INFO

Title: 000289734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClFNO2
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: -1264.84314652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9977 -1.6579 -0.0257 2.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6049 -108.8379 -109.6825 4.1887 -2.0999 4.4888

JOB |

Energies

Energy Value Units
SCF Done: -1264.84315135 Eh
Zero-point correction 0.190636 Eh
Thermal correction to Energy 0.205848 Eh
Thermal correction to Enthalpy 0.206792 Eh
Thermal correction to Gibbs Free Energy 0.146754 Eh
Sum of electronic and zero-point Energies -1264.652516 Eh
Sum of electronic and thermal Energies -1264.637304 Eh
Sum of electronic and thermal Enthalpies -1264.636359 Eh
Sum of electronic and thermal Free Energies -1264.696397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9203 -1.7455 0.0742 2.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4474 -107.0923 -110.3226 3.9774 -2.6679 4.2146

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