GENERAL INFO

Title: 000265860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14FNO2
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: -1074.23393395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6778 -1.2113 -0.5191 4.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4177 -127.9873 -125.2078 7.8055 -4.3158 1.3470

JOB |

Energies

Energy Value Units
SCF Done: -1074.23391515 Eh
Zero-point correction 0.285192 Eh
Thermal correction to Energy 0.304422 Eh
Thermal correction to Enthalpy 0.305366 Eh
Thermal correction to Gibbs Free Energy 0.236596 Eh
Sum of electronic and zero-point Energies -1073.948723 Eh
Sum of electronic and thermal Energies -1073.929493 Eh
Sum of electronic and thermal Enthalpies -1073.928549 Eh
Sum of electronic and thermal Free Energies -1073.997319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8363 0.0400 0.4784 4.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4803 -125.3406 -128.3044 -0.2525 -9.6172 0.0312

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