GENERAL INFO

Title: 000200401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 F 1 N 3 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: -1076.31747067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9403 -1.0669 0.9057 2.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9325 -135.3640 -144.9866 -11.9239 6.6965 -2.7818

JOB |

Energies

Energy Value Units
SCF Done: -1076.31738500 Eh
Zero-point correction 0.397849 Eh
Thermal correction to Energy 0.420423 Eh
Thermal correction to Enthalpy 0.421367 Eh
Thermal correction to Gibbs Free Energy 0.341058 Eh
Sum of electronic and zero-point Energies -1075.919536 Eh
Sum of electronic and thermal Energies -1075.896962 Eh
Sum of electronic and thermal Enthalpies -1075.896018 Eh
Sum of electronic and thermal Free Energies -1075.976327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9304 1.2891 -0.5775 2.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8695 -134.3564 -145.8108 13.1634 -2.8426 0.2638

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