GENERAL INFO

Title: 000088884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -845.741218706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7332 1.7594 -0.0002 4.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9618 -54.3887 -62.3524 4.4651 0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -845.741243186 Eh
Zero-point correction 0.097619 Eh
Thermal correction to Energy 0.105611 Eh
Thermal correction to Enthalpy 0.106555 Eh
Thermal correction to Gibbs Free Energy 0.064884 Eh
Sum of electronic and zero-point Energies -845.643625 Eh
Sum of electronic and thermal Energies -845.635632 Eh
Sum of electronic and thermal Enthalpies -845.634688 Eh
Sum of electronic and thermal Free Energies -845.676359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4655 3.8583 0.0002 4.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6407 -50.5877 -62.3523 3.3759 -0.0001 0.0005

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