GENERAL INFO

Title: 000238446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2FO
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: -1634.18664766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2430 2.2306 -0.0958 2.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4412 -120.7170 -111.9622 1.1388 -0.9604 2.0519

JOB |

Energies

Energy Value Units
SCF Done: -1634.18672242 Eh
Zero-point correction 0.209555 Eh
Thermal correction to Energy 0.225757 Eh
Thermal correction to Enthalpy 0.226701 Eh
Thermal correction to Gibbs Free Energy 0.165053 Eh
Sum of electronic and zero-point Energies -1633.977167 Eh
Sum of electronic and thermal Energies -1633.960966 Eh
Sum of electronic and thermal Enthalpies -1633.960022 Eh
Sum of electronic and thermal Free Energies -1634.021669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3615 -2.1168 0.4402 2.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4636 -117.8942 -112.8148 -1.0325 1.2657 3.0765

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