GENERAL INFO

Title: 000282969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5ClFN
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: -959.899615903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1236 -2.3159 0.0000 2.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4091 -81.5394 -77.5118 -9.1998 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -959.899586357 Eh
Zero-point correction 0.115048 Eh
Thermal correction to Energy 0.124116 Eh
Thermal correction to Enthalpy 0.125060 Eh
Thermal correction to Gibbs Free Energy 0.080234 Eh
Sum of electronic and zero-point Energies -959.784539 Eh
Sum of electronic and thermal Energies -959.775471 Eh
Sum of electronic and thermal Enthalpies -959.774527 Eh
Sum of electronic and thermal Free Energies -959.819352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9514 1.2531 0.0000 2.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6637 -59.5671 -77.5104 -7.0451 0.0001 0.0001

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