GENERAL INFO

Title: 000009933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 F 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: -829.707578756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1404 1.2844 0.0000 1.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0927 -50.9256 -61.0704 -2.2838 -0.0001 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -829.707624652 Eh
Zero-point correction 0.108155 Eh
Thermal correction to Energy 0.116428 Eh
Thermal correction to Enthalpy 0.117372 Eh
Thermal correction to Gibbs Free Energy 0.074695 Eh
Sum of electronic and zero-point Energies -829.599470 Eh
Sum of electronic and thermal Energies -829.591197 Eh
Sum of electronic and thermal Enthalpies -829.590252 Eh
Sum of electronic and thermal Free Energies -829.632930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2909 1.2591 0.0002 1.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1949 -51.3977 -61.0710 4.0930 0.0000 -0.0003

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