GENERAL INFO

Title: 000278710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H18FNO3
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: -1418.20466954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3056 -3.2242 -2.5032 6.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3860 -173.6485 -167.1809 1.5933 1.2146 1.6172

JOB |

Energies

Energy Value Units
SCF Done: -1418.20461196 Eh
Zero-point correction 0.374974 Eh
Thermal correction to Energy 0.400623 Eh
Thermal correction to Enthalpy 0.401567 Eh
Thermal correction to Gibbs Free Energy 0.317368 Eh
Sum of electronic and zero-point Energies -1417.829637 Eh
Sum of electronic and thermal Energies -1417.803989 Eh
Sum of electronic and thermal Enthalpies -1417.803045 Eh
Sum of electronic and thermal Free Energies -1417.887244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3861 3.9307 -0.5927 6.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7474 -170.9902 -169.9610 2.6430 -0.8491 -3.3655

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