GENERAL INFO

Title: 000259019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15FO4
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: -1094.25021862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7861 -0.7917 4.7627 6.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8037 -137.4840 -119.3335 -0.4679 -11.6437 -1.3443

JOB |

Energies

Energy Value Units
SCF Done: -1094.25018817 Eh
Zero-point correction 0.284470 Eh
Thermal correction to Energy 0.305500 Eh
Thermal correction to Enthalpy 0.306444 Eh
Thermal correction to Gibbs Free Energy 0.232099 Eh
Sum of electronic and zero-point Energies -1093.965718 Eh
Sum of electronic and thermal Energies -1093.944689 Eh
Sum of electronic and thermal Enthalpies -1093.943744 Eh
Sum of electronic and thermal Free Energies -1094.018089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9646 -3.2496 3.3713 6.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9040 -129.6183 -127.0625 6.6782 -9.4290 -9.2780

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