GENERAL INFO

Title: 000027509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 1 N 2
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: -558.181422856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7310 0.2049 -1.6064 5.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2197 -68.9277 -67.4647 1.4509 -4.8735 -4.4508

JOB |

Energies

Energy Value Units
SCF Done: -558.181400883 Eh
Zero-point correction 0.182461 Eh
Thermal correction to Energy 0.194536 Eh
Thermal correction to Enthalpy 0.195480 Eh
Thermal correction to Gibbs Free Energy 0.143320 Eh
Sum of electronic and zero-point Energies -557.998940 Eh
Sum of electronic and thermal Energies -557.986865 Eh
Sum of electronic and thermal Enthalpies -557.985921 Eh
Sum of electronic and thermal Free Energies -558.038081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7840 -1.3173 -0.5330 5.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2600 -64.0024 -72.7506 4.6714 0.9402 -1.2070

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