GENERAL INFO

Title: 000261395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9FO2
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: -826.260682358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4952 3.9923 -0.2798 6.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6563 -101.7114 -107.0268 -9.4800 0.8715 -0.5074

JOB |

Energies

Energy Value Units
SCF Done: -826.260698615 Eh
Zero-point correction 0.195528 Eh
Thermal correction to Energy 0.209206 Eh
Thermal correction to Enthalpy 0.210150 Eh
Thermal correction to Gibbs Free Energy 0.153463 Eh
Sum of electronic and zero-point Energies -826.065171 Eh
Sum of electronic and thermal Energies -826.051493 Eh
Sum of electronic and thermal Enthalpies -826.050549 Eh
Sum of electronic and thermal Free Energies -826.107236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4830 -4.0159 0.0109 6.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0854 -101.6968 -107.0752 -9.2599 -0.0167 0.1246

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