GENERAL INFO

Title: 000263288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11FO3
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: -1016.78614441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3917 -0.3885 -3.3932 3.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0384 -113.1879 -120.0672 0.0279 -15.7380 -0.5587

JOB |

Energies

Energy Value Units
SCF Done: -1016.78610037 Eh
Zero-point correction 0.238398 Eh
Thermal correction to Energy 0.256085 Eh
Thermal correction to Enthalpy 0.257030 Eh
Thermal correction to Gibbs Free Energy 0.191500 Eh
Sum of electronic and zero-point Energies -1016.547702 Eh
Sum of electronic and thermal Energies -1016.530015 Eh
Sum of electronic and thermal Enthalpies -1016.529071 Eh
Sum of electronic and thermal Free Energies -1016.594601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4654 -2.9347 1.6853 3.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2074 -118.9253 -114.0310 -14.7287 4.6866 2.0330

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