GENERAL INFO

Title: 000248701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11FN2
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: -824.539745114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7224 5.6068 -1.7749 6.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8387 -109.0600 -112.4351 -11.7344 -3.0428 -3.0379

JOB |

Energies

Energy Value Units
SCF Done: -824.539745029 Eh
Zero-point correction 0.223967 Eh
Thermal correction to Energy 0.238837 Eh
Thermal correction to Enthalpy 0.239781 Eh
Thermal correction to Gibbs Free Energy 0.180017 Eh
Sum of electronic and zero-point Energies -824.315778 Eh
Sum of electronic and thermal Energies -824.300908 Eh
Sum of electronic and thermal Enthalpies -824.299964 Eh
Sum of electronic and thermal Free Energies -824.359728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3513 5.9747 0.1763 6.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3961 -108.8233 -114.1405 11.5919 -5.9598 2.5217

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