GENERAL INFO

Title: 000293561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7F7O2
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: -1271.39709046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4993 -1.8336 -0.2544 5.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3983 -110.5622 -116.7053 -2.4749 3.1100 -2.5124

JOB |

Energies

Energy Value Units
SCF Done: -1271.39711369 Eh
Zero-point correction 0.165317 Eh
Thermal correction to Energy 0.183581 Eh
Thermal correction to Enthalpy 0.184525 Eh
Thermal correction to Gibbs Free Energy 0.116392 Eh
Sum of electronic and zero-point Energies -1271.231797 Eh
Sum of electronic and thermal Energies -1271.213533 Eh
Sum of electronic and thermal Enthalpies -1271.212589 Eh
Sum of electronic and thermal Free Energies -1271.280722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4434 2.0005 -0.1887 5.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3230 -111.0665 -116.3614 -2.4812 -3.4323 2.7053

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