GENERAL INFO

Title: 000263289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167772
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: -1016.78540950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7815 3.6646 -0.5011 4.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9378 -128.9354 -121.0332 5.8806 -14.7480 -3.4487

JOB |

Energies

Energy Value Units
SCF Done: -1016.78541410 Eh
Zero-point correction 0.238251 Eh
Thermal correction to Energy 0.255952 Eh
Thermal correction to Enthalpy 0.256896 Eh
Thermal correction to Gibbs Free Energy 0.191232 Eh
Sum of electronic and zero-point Energies -1016.547163 Eh
Sum of electronic and thermal Energies -1016.529462 Eh
Sum of electronic and thermal Enthalpies -1016.528518 Eh
Sum of electronic and thermal Free Energies -1016.594182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6418 -2.7102 -2.6095 4.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1430 -130.2923 -123.9514 -1.5352 13.4545 -1.2521

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