GENERAL INFO

Title: 000282459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191238
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: -1016.79002146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3246 3.4733 -3.3880 4.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6710 -119.2158 -124.5606 9.8307 -7.7173 1.2540

JOB |

Energies

Energy Value Units
SCF Done: -1016.79007144 Eh
Zero-point correction 0.238315 Eh
Thermal correction to Energy 0.256020 Eh
Thermal correction to Enthalpy 0.256964 Eh
Thermal correction to Gibbs Free Energy 0.190777 Eh
Sum of electronic and zero-point Energies -1016.551757 Eh
Sum of electronic and thermal Energies -1016.534051 Eh
Sum of electronic and thermal Enthalpies -1016.533107 Eh
Sum of electronic and thermal Free Energies -1016.599295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1613 -1.4863 -4.6273 4.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9454 -119.1512 -125.6552 5.3800 10.2268 1.4474

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