GENERAL INFO

Title: 000210828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11FN2
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: -710.425778401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8721 -1.8142 1.4946 3.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0411 -93.1231 -86.4002 -6.9016 -7.6590 -5.2214

JOB |

Energies

Energy Value Units
SCF Done: -710.425754673 Eh
Zero-point correction 0.207823 Eh
Thermal correction to Energy 0.221281 Eh
Thermal correction to Enthalpy 0.222226 Eh
Thermal correction to Gibbs Free Energy 0.166218 Eh
Sum of electronic and zero-point Energies -710.217932 Eh
Sum of electronic and thermal Energies -710.204473 Eh
Sum of electronic and thermal Enthalpies -710.203529 Eh
Sum of electronic and thermal Free Energies -710.259536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8362 1.3303 -1.9906 3.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8014 -87.5872 -92.3879 8.0966 6.1458 -5.5852

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