GENERAL INFO

Title: 000277416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8F15NO2
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: -2276.92060282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7215 1.3663 0.8821 3.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2978 -182.2494 -191.7880 3.8219 -3.5279 2.6956

JOB |

Energies

Energy Value Units
SCF Done: -2276.92058500 Eh
Zero-point correction 0.225900 Eh
Thermal correction to Energy 0.257899 Eh
Thermal correction to Enthalpy 0.258843 Eh
Thermal correction to Gibbs Free Energy 0.157871 Eh
Sum of electronic and zero-point Energies -2276.694685 Eh
Sum of electronic and thermal Energies -2276.662686 Eh
Sum of electronic and thermal Enthalpies -2276.661742 Eh
Sum of electronic and thermal Free Energies -2276.762714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7468 1.4697 0.5893 3.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6959 -181.8501 -191.9464 3.7716 -4.6099 1.2446

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