GENERAL INFO

Title: 000270678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11FN2O
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: -823.680819099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1608 -3.9169 0.0001 6.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9257 -93.4892 -109.0045 -12.9205 0.0000 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -823.680824115 Eh
Zero-point correction 0.219293 Eh
Thermal correction to Energy 0.234030 Eh
Thermal correction to Enthalpy 0.234975 Eh
Thermal correction to Gibbs Free Energy 0.177158 Eh
Sum of electronic and zero-point Energies -823.461531 Eh
Sum of electronic and thermal Energies -823.446794 Eh
Sum of electronic and thermal Enthalpies -823.445849 Eh
Sum of electronic and thermal Free Energies -823.503667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1828 3.8877 -0.0001 6.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6155 -93.4571 -109.0046 12.6820 0.0003 -0.0006

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