GENERAL INFO

Title: 000259016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClFO2
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: -1135.81411615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6855 2.6392 -0.1439 3.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8890 -106.7683 -94.9333 -0.3754 0.2167 -0.1376

JOB |

Energies

Energy Value Units
SCF Done: -1135.81412108 Eh
Zero-point correction 0.204795 Eh
Thermal correction to Energy 0.219806 Eh
Thermal correction to Enthalpy 0.220750 Eh
Thermal correction to Gibbs Free Energy 0.161447 Eh
Sum of electronic and zero-point Energies -1135.609326 Eh
Sum of electronic and thermal Energies -1135.594315 Eh
Sum of electronic and thermal Enthalpies -1135.593371 Eh
Sum of electronic and thermal Free Energies -1135.652674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8835 2.4256 -0.0010 3.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6834 -106.1445 -94.9501 0.1840 0.0001 0.0118

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