GENERAL INFO

Title: 000224076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12FN
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: -884.669682537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4144 -2.0777 0.0002 3.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8995 -110.9483 -118.1333 -2.9637 0.0056 0.0127

JOB |

Energies

Energy Value Units
SCF Done: -884.669689644 Eh
Zero-point correction 0.249216 Eh
Thermal correction to Energy 0.264006 Eh
Thermal correction to Enthalpy 0.264950 Eh
Thermal correction to Gibbs Free Energy 0.206677 Eh
Sum of electronic and zero-point Energies -884.420473 Eh
Sum of electronic and thermal Energies -884.405684 Eh
Sum of electronic and thermal Enthalpies -884.404740 Eh
Sum of electronic and thermal Free Energies -884.463013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6645 1.5980 -0.0002 3.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7547 -110.3826 -118.1349 1.4147 -0.0075 0.0120

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