GENERAL INFO

Title: 000185108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 F 2 N 2 O 2
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: -1266.73357280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6629 1.9297 -0.6948 4.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8593 -159.7300 -153.9727 2.7321 -2.8664 -2.0437

JOB |

Energies

Energy Value Units
SCF Done: -1266.73354915 Eh
Zero-point correction 0.298450 Eh
Thermal correction to Energy 0.320728 Eh
Thermal correction to Enthalpy 0.321672 Eh
Thermal correction to Gibbs Free Energy 0.245107 Eh
Sum of electronic and zero-point Energies -1266.435099 Eh
Sum of electronic and thermal Energies -1266.412821 Eh
Sum of electronic and thermal Enthalpies -1266.411877 Eh
Sum of electronic and thermal Free Energies -1266.488442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5618 -2.1858 0.4038 4.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0197 -159.4830 -154.6077 -3.7832 2.3813 -2.8664

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