GENERAL INFO

Title: 000294164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9F6NO
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: -1228.48376814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6026 0.9726 -0.1784 6.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9349 -116.7838 -122.7267 -0.9022 -6.3227 -0.0248

JOB |

Energies

Energy Value Units
SCF Done: -1228.48375331 Eh
Zero-point correction 0.198582 Eh
Thermal correction to Energy 0.216840 Eh
Thermal correction to Enthalpy 0.217785 Eh
Thermal correction to Gibbs Free Energy 0.151508 Eh
Sum of electronic and zero-point Energies -1228.285171 Eh
Sum of electronic and thermal Energies -1228.266913 Eh
Sum of electronic and thermal Enthalpies -1228.265969 Eh
Sum of electronic and thermal Free Energies -1228.332245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5785 -1.1204 -0.1923 6.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1467 -116.7701 -122.7467 -1.1258 6.0429 -0.0981

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