GENERAL INFO

Title: 000258431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11FO
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: -676.196911654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4025 2.2334 0.3778 2.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3254 -88.2799 -81.4885 0.0142 -8.3062 1.0023

JOB |

Energies

Energy Value Units
SCF Done: -676.196898746 Eh
Zero-point correction 0.201519 Eh
Thermal correction to Energy 0.213958 Eh
Thermal correction to Enthalpy 0.214903 Eh
Thermal correction to Gibbs Free Energy 0.161668 Eh
Sum of electronic and zero-point Energies -675.995380 Eh
Sum of electronic and thermal Energies -675.982940 Eh
Sum of electronic and thermal Enthalpies -675.981996 Eh
Sum of electronic and thermal Free Energies -676.035230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5503 -2.1994 0.3914 2.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4297 -87.8588 -82.3568 0.4827 8.7372 -1.5223

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