GENERAL INFO

Title: 000238359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11F5O
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: -1151.32782222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9444 -2.3212 -0.1601 3.7527

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7512 -119.3874 -113.4671 -6.7235 -0.8501 -0.4203

JOB |

Energies

Energy Value Units
SCF Done: -1151.32771235 Eh
Zero-point correction 0.223411 Eh
Thermal correction to Energy 0.241916 Eh
Thermal correction to Enthalpy 0.242860 Eh
Thermal correction to Gibbs Free Energy 0.175230 Eh
Sum of electronic and zero-point Energies -1151.104301 Eh
Sum of electronic and thermal Energies -1151.085797 Eh
Sum of electronic and thermal Enthalpies -1151.084852 Eh
Sum of electronic and thermal Free Energies -1151.152482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2994 1.7337 0.4416 3.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4321 -116.2517 -113.6865 6.6912 1.5556 -0.8274

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