GENERAL INFO

Title: 000089455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 F 1 N 1
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: -772.857682261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2712 -0.6073 0.1908 3.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4282 -99.6231 -102.0284 -0.1620 -1.1283 3.4389

JOB |

Energies

Energy Value Units
SCF Done: -772.857652153 Eh
Zero-point correction 0.274512 Eh
Thermal correction to Energy 0.291040 Eh
Thermal correction to Enthalpy 0.291985 Eh
Thermal correction to Gibbs Free Energy 0.228944 Eh
Sum of electronic and zero-point Energies -772.583140 Eh
Sum of electronic and thermal Energies -772.566612 Eh
Sum of electronic and thermal Enthalpies -772.565668 Eh
Sum of electronic and thermal Free Energies -772.628708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1521 0.8979 0.6054 3.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4789 -99.0317 -102.9220 0.4762 2.0417 -3.3723

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