GENERAL INFO

Title: 000164156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 F 1 N 2 O 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: -1018.68134085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1524 0.3422 2.1688 4.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7342 -119.7375 -133.2144 -1.4447 -13.3387 5.0235

JOB |

Energies

Energy Value Units
SCF Done: -1018.68135919 Eh
Zero-point correction 0.334891 Eh
Thermal correction to Energy 0.355656 Eh
Thermal correction to Enthalpy 0.356600 Eh
Thermal correction to Gibbs Free Energy 0.281867 Eh
Sum of electronic and zero-point Energies -1018.346468 Eh
Sum of electronic and thermal Energies -1018.325703 Eh
Sum of electronic and thermal Enthalpies -1018.324759 Eh
Sum of electronic and thermal Free Energies -1018.399493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1509 -0.2438 -2.1852 4.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5135 -119.8492 -133.1320 0.9087 13.5081 5.3261

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