GENERAL INFO

Title: 000100563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1057.90756544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6339 0.6894 1.2731 2.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5108 -130.7076 -143.1826 -24.0643 -4.9613 4.1949

JOB |

Energies

Energy Value Units
SCF Done: -1057.90758650 Eh
Zero-point correction 0.364737 Eh
Thermal correction to Energy 0.386258 Eh
Thermal correction to Enthalpy 0.387202 Eh
Thermal correction to Gibbs Free Energy 0.311527 Eh
Sum of electronic and zero-point Energies -1057.542849 Eh
Sum of electronic and thermal Energies -1057.521329 Eh
Sum of electronic and thermal Enthalpies -1057.520384 Eh
Sum of electronic and thermal Free Energies -1057.596060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6195 -0.9674 1.0988 2.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1170 -130.0712 -144.5689 -25.2320 -0.0063 -1.0556

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