GENERAL INFO

Title: 000294315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10F12O5
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: -2149.62532283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7368 -3.1191 1.1292 4.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4777 -157.9627 -190.8205 0.0227 -3.9695 2.1144

JOB |

Energies

Energy Value Units
SCF Done: -2149.62534945 Eh
Zero-point correction 0.244898 Eh
Thermal correction to Energy 0.276456 Eh
Thermal correction to Enthalpy 0.277400 Eh
Thermal correction to Gibbs Free Energy 0.181328 Eh
Sum of electronic and zero-point Energies -2149.380451 Eh
Sum of electronic and thermal Energies -2149.348893 Eh
Sum of electronic and thermal Enthalpies -2149.347949 Eh
Sum of electronic and thermal Free Energies -2149.444021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5110 3.2510 -1.2714 4.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1227 -157.9675 -190.9087 -4.3001 3.3965 0.2210

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