GENERAL INFO

Title: 000297752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H7F15O
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: -2146.46486634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4025 -2.9059 0.7438 7.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6796 -179.0843 -176.0643 13.7103 -2.7812 0.6508

JOB |

Energies

Energy Value Units
SCF Done: -2146.46492572 Eh
Zero-point correction 0.203527 Eh
Thermal correction to Energy 0.233806 Eh
Thermal correction to Enthalpy 0.234750 Eh
Thermal correction to Gibbs Free Energy 0.138840 Eh
Sum of electronic and zero-point Energies -2146.261399 Eh
Sum of electronic and thermal Energies -2146.231120 Eh
Sum of electronic and thermal Enthalpies -2146.230176 Eh
Sum of electronic and thermal Free Energies -2146.326086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5044 -2.7695 -0.1559 7.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8951 -180.2310 -175.9238 -13.2256 -0.1946 0.0212

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