GENERAL INFO

Title: 000263287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167774
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: -1016.78663556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4640 0.2794 3.9415 4.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8351 -114.8001 -119.8198 2.5560 -11.6954 -0.6144

JOB |

Energies

Energy Value Units
SCF Done: -1016.78656817 Eh
Zero-point correction 0.238462 Eh
Thermal correction to Energy 0.256141 Eh
Thermal correction to Enthalpy 0.257085 Eh
Thermal correction to Gibbs Free Energy 0.191602 Eh
Sum of electronic and zero-point Energies -1016.548106 Eh
Sum of electronic and thermal Energies -1016.530428 Eh
Sum of electronic and thermal Enthalpies -1016.529483 Eh
Sum of electronic and thermal Free Energies -1016.594966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3413 3.7703 1.3204 4.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4018 -120.0834 -114.5333 -10.3284 -6.0233 -1.2453

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