GENERAL INFO

Title: 000264453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13FO
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: -829.618858481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9629 0.4536 1.3521 2.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4727 -106.1717 -106.1335 -2.5936 1.5594 -4.3292

JOB |

Energies

Energy Value Units
SCF Done: -829.618859139 Eh
Zero-point correction 0.247596 Eh
Thermal correction to Energy 0.262842 Eh
Thermal correction to Enthalpy 0.263786 Eh
Thermal correction to Gibbs Free Energy 0.203301 Eh
Sum of electronic and zero-point Energies -829.371263 Eh
Sum of electronic and thermal Energies -829.356017 Eh
Sum of electronic and thermal Enthalpies -829.355073 Eh
Sum of electronic and thermal Free Energies -829.415558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0255 -0.0726 1.3336 2.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2919 -103.7064 -108.9195 -2.6178 0.0550 3.2596

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