GENERAL INFO

Title: 000200800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 F 1 N 1 O 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: -1080.13499321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6531 4.0173 -1.6052 4.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8307 -141.6109 -136.2107 -9.8761 -2.1137 5.7987

JOB |

Energies

Energy Value Units
SCF Done: -1080.13500015 Eh
Zero-point correction 0.397285 Eh
Thermal correction to Energy 0.419603 Eh
Thermal correction to Enthalpy 0.420547 Eh
Thermal correction to Gibbs Free Energy 0.340803 Eh
Sum of electronic and zero-point Energies -1079.737715 Eh
Sum of electronic and thermal Energies -1079.715398 Eh
Sum of electronic and thermal Enthalpies -1079.714453 Eh
Sum of electronic and thermal Free Energies -1079.794197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5294 3.9606 1.7818 4.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4005 -140.0195 -136.7899 9.6701 -0.8005 -6.1932

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