GENERAL INFO

Title: 000278711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H16FNO2
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: -1341.83679062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2108 0.2479 0.1864 5.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1917 -158.0962 -182.2323 2.3026 5.2389 8.2591

JOB |

Energies

Energy Value Units
SCF Done: -1341.83678818 Eh
Zero-point correction 0.349168 Eh
Thermal correction to Energy 0.372328 Eh
Thermal correction to Enthalpy 0.373272 Eh
Thermal correction to Gibbs Free Energy 0.295198 Eh
Sum of electronic and zero-point Energies -1341.487620 Eh
Sum of electronic and thermal Energies -1341.464460 Eh
Sum of electronic and thermal Enthalpies -1341.463516 Eh
Sum of electronic and thermal Free Energies -1341.541590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2100 0.0135 -0.3135 5.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4657 -165.1909 -175.0312 -0.3753 6.2818 -13.5524

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