GENERAL INFO

Title: 000145525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79268
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: -882.567450867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4885 -1.6525 0.0000 2.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8873 -55.3538 -64.2618 -1.7480 -0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -882.567447961 Eh
Zero-point correction 0.079195 Eh
Thermal correction to Energy 0.087535 Eh
Thermal correction to Enthalpy 0.088479 Eh
Thermal correction to Gibbs Free Energy 0.045202 Eh
Sum of electronic and zero-point Energies -882.488253 Eh
Sum of electronic and thermal Energies -882.479913 Eh
Sum of electronic and thermal Enthalpies -882.478969 Eh
Sum of electronic and thermal Free Energies -882.522246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1655 1.8944 0.0000 2.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2559 -56.2978 -64.2616 7.4636 0.0003 -0.0001

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