GENERAL INFO

Title: 000146570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78597
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: -1057.87979743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7896 -2.4905 0.2983 3.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3367 -149.1322 -128.5479 13.9826 8.1732 -3.4334

JOB |

Energies

Energy Value Units
SCF Done: -1057.87966193 Eh
Zero-point correction 0.360879 Eh
Thermal correction to Energy 0.383672 Eh
Thermal correction to Enthalpy 0.384616 Eh
Thermal correction to Gibbs Free Energy 0.305953 Eh
Sum of electronic and zero-point Energies -1057.518783 Eh
Sum of electronic and thermal Energies -1057.495990 Eh
Sum of electronic and thermal Enthalpies -1057.495046 Eh
Sum of electronic and thermal Free Energies -1057.573709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0031 -2.2334 0.2624 3.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2303 -152.0555 -128.2110 16.3143 6.7673 -3.6386

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