GENERAL INFO

Title: 000287734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15FN2
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: -903.097721899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7700 0.9442 0.4968 4.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4701 -107.1307 -125.9000 1.8094 1.2873 5.2588

JOB |

Energies

Energy Value Units
SCF Done: -903.097674235 Eh
Zero-point correction 0.284869 Eh
Thermal correction to Energy 0.301081 Eh
Thermal correction to Enthalpy 0.302025 Eh
Thermal correction to Gibbs Free Energy 0.240412 Eh
Sum of electronic and zero-point Energies -902.812806 Eh
Sum of electronic and thermal Energies -902.796593 Eh
Sum of electronic and thermal Enthalpies -902.795649 Eh
Sum of electronic and thermal Free Energies -902.857262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7959 0.9361 0.1206 4.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0610 -106.0042 -126.9636 1.6095 0.1408 -2.3631

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