GENERAL INFO

Title: 000200421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9F4NO
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: -1067.05893980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2428 0.0494 0.1814 5.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1464 -111.3481 -118.8223 18.1758 -0.7724 -0.5008

JOB |

Energies

Energy Value Units
SCF Done: -1067.05894957 Eh
Zero-point correction 0.199860 Eh
Thermal correction to Energy 0.215751 Eh
Thermal correction to Enthalpy 0.216695 Eh
Thermal correction to Gibbs Free Energy 0.155039 Eh
Sum of electronic and zero-point Energies -1066.859090 Eh
Sum of electronic and thermal Energies -1066.843199 Eh
Sum of electronic and thermal Enthalpies -1066.842255 Eh
Sum of electronic and thermal Free Energies -1066.903911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2460 0.0440 -0.0130 5.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6805 -111.3012 -118.8582 17.7461 -0.2604 0.0544

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