GENERAL INFO

Title: 000296302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6F16N2
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: -2051.48316104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0702 -1.1103 -2.2461 4.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4541 -156.8932 -154.1460 7.5196 -5.8931 0.7978

JOB |

Energies

Energy Value Units
SCF Done: -2051.48302522 Eh
Zero-point correction 0.168768 Eh
Thermal correction to Energy 0.196922 Eh
Thermal correction to Enthalpy 0.197866 Eh
Thermal correction to Gibbs Free Energy 0.109410 Eh
Sum of electronic and zero-point Energies -2051.314257 Eh
Sum of electronic and thermal Energies -2051.286103 Eh
Sum of electronic and thermal Enthalpies -2051.285159 Eh
Sum of electronic and thermal Free Energies -2051.373615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2273 0.3039 -2.2087 4.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2273 -157.9040 -153.9705 7.7383 -2.9539 -1.4035

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