GENERAL INFO

Title: 000041429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -980.925074872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4023 0.8741 0.0041 2.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2687 -80.3960 -66.7286 -7.2138 -0.0366 -0.0682

JOB |

Energies

Energy Value Units
SCF Done: -980.925071824 Eh
Zero-point correction 0.121958 Eh
Thermal correction to Energy 0.132080 Eh
Thermal correction to Enthalpy 0.133024 Eh
Thermal correction to Gibbs Free Energy 0.085139 Eh
Sum of electronic and zero-point Energies -980.803114 Eh
Sum of electronic and thermal Energies -980.792992 Eh
Sum of electronic and thermal Enthalpies -980.792047 Eh
Sum of electronic and thermal Free Energies -980.839933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3426 1.0238 -0.0008 2.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4474 -81.7900 -66.7277 8.6907 -0.0077 0.0197

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