GENERAL INFO

Title: 000265851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6F2O
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: -772.975769599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9113 5.9664 0.0002 6.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5382 -89.2520 -91.9437 5.4243 -0.0009 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -772.975767583 Eh
Zero-point correction 0.149700 Eh
Thermal correction to Energy 0.161311 Eh
Thermal correction to Enthalpy 0.162255 Eh
Thermal correction to Gibbs Free Energy 0.111830 Eh
Sum of electronic and zero-point Energies -772.826068 Eh
Sum of electronic and thermal Energies -772.814457 Eh
Sum of electronic and thermal Enthalpies -772.813513 Eh
Sum of electronic and thermal Free Energies -772.863937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8641 -5.9734 0.0002 6.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5946 -88.7342 -91.9437 5.5705 0.0010 -0.0004

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