GENERAL INFO

Title: 000260400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8FN
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: -463.665713449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1100 -0.1459 -0.5137 4.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3401 -49.0941 -61.0389 3.9394 1.0692 1.0255

JOB |

Energies

Energy Value Units
SCF Done: -463.665718403 Eh
Zero-point correction 0.141708 Eh
Thermal correction to Energy 0.149734 Eh
Thermal correction to Enthalpy 0.150678 Eh
Thermal correction to Gibbs Free Energy 0.109031 Eh
Sum of electronic and zero-point Energies -463.524010 Eh
Sum of electronic and thermal Energies -463.515984 Eh
Sum of electronic and thermal Enthalpies -463.515040 Eh
Sum of electronic and thermal Free Energies -463.556687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1106 -0.1825 0.4967 4.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5425 -49.0255 -61.0656 -3.7841 0.9943 -0.9252

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