GENERAL INFO

Title: 000074814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 F 1 O 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: -865.587384793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1761 3.3907 0.0003 3.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0095 -46.7948 -60.3222 4.2500 0.0004 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -865.587356951 Eh
Zero-point correction 0.084183 Eh
Thermal correction to Energy 0.091976 Eh
Thermal correction to Enthalpy 0.092920 Eh
Thermal correction to Gibbs Free Energy 0.051420 Eh
Sum of electronic and zero-point Energies -865.503173 Eh
Sum of electronic and thermal Energies -865.495381 Eh
Sum of electronic and thermal Enthalpies -865.494437 Eh
Sum of electronic and thermal Free Energies -865.535937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5702 3.3470 0.0003 3.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6166 -44.7710 -60.3220 -1.1237 0.0000 0.0016

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