GENERAL INFO

Title: 000238345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClF2O
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: -1273.97597973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3622 -2.5004 -0.1052 2.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3753 -112.8143 -105.9897 -1.6925 -1.4082 -1.3956

JOB |

Energies

Energy Value Units
SCF Done: -1273.97590598 Eh
Zero-point correction 0.210954 Eh
Thermal correction to Energy 0.226827 Eh
Thermal correction to Enthalpy 0.227771 Eh
Thermal correction to Gibbs Free Energy 0.166608 Eh
Sum of electronic and zero-point Energies -1273.764952 Eh
Sum of electronic and thermal Energies -1273.749079 Eh
Sum of electronic and thermal Enthalpies -1273.748135 Eh
Sum of electronic and thermal Free Energies -1273.809298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7330 -2.2280 0.3870 2.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6064 -110.4452 -106.4315 2.8780 -1.5858 1.7815

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