GENERAL INFO

Title: 000128974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -699.157917925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6153 0.3644 -1.1821 2.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3937 -96.3125 -97.1301 -1.5121 -10.2064 2.6656

JOB |

Energies

Energy Value Units
SCF Done: -699.157991556 Eh
Zero-point correction 0.309779 Eh
Thermal correction to Energy 0.325394 Eh
Thermal correction to Enthalpy 0.326338 Eh
Thermal correction to Gibbs Free Energy 0.265748 Eh
Sum of electronic and zero-point Energies -698.848212 Eh
Sum of electronic and thermal Energies -698.832598 Eh
Sum of electronic and thermal Enthalpies -698.831654 Eh
Sum of electronic and thermal Free Energies -698.892244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6122 0.3410 -1.1930 2.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2788 -95.5301 -97.2993 -2.2351 -9.8989 3.1340

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