GENERAL INFO

Title: 000294996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14F2N2O2
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: -1228.70421269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.3303 0.0005 3.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7930 -144.2677 -156.0238 0.0002 -0.5916 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1228.70421240 Eh
Zero-point correction 0.294211 Eh
Thermal correction to Energy 0.315905 Eh
Thermal correction to Enthalpy 0.316850 Eh
Thermal correction to Gibbs Free Energy 0.240415 Eh
Sum of electronic and zero-point Energies -1228.410001 Eh
Sum of electronic and thermal Energies -1228.388307 Eh
Sum of electronic and thermal Enthalpies -1228.387363 Eh
Sum of electronic and thermal Free Energies -1228.463798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.3303 0.0001 3.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7881 -144.3628 -156.0286 0.0000 -0.3266 -0.0006

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