GENERAL INFO

Title: 000164178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -865.038790938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2284 3.7239 0.0236 7.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4205 -112.6258 -114.5066 -20.5166 0.1727 0.2257

JOB |

Energies

Energy Value Units
SCF Done: -865.038791118 Eh
Zero-point correction 0.276381 Eh
Thermal correction to Energy 0.293291 Eh
Thermal correction to Enthalpy 0.294236 Eh
Thermal correction to Gibbs Free Energy 0.228690 Eh
Sum of electronic and zero-point Energies -864.762410 Eh
Sum of electronic and thermal Energies -864.745500 Eh
Sum of electronic and thermal Enthalpies -864.744555 Eh
Sum of electronic and thermal Free Energies -864.810101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2286 -3.7238 -0.0217 7.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4565 -112.7020 -114.5071 20.5916 -0.1815 0.2014

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