GENERAL INFO

Title: 000210458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 F 1 N 2 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: -1291.23180689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8332 0.2657 -0.6385 2.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2640 -176.2289 -161.5186 -2.0798 -4.8412 4.0780

JOB |

Energies

Energy Value Units
SCF Done: -1291.23173813 Eh
Zero-point correction 0.501594 Eh
Thermal correction to Energy 0.530406 Eh
Thermal correction to Enthalpy 0.531350 Eh
Thermal correction to Gibbs Free Energy 0.437411 Eh
Sum of electronic and zero-point Energies -1290.730144 Eh
Sum of electronic and thermal Energies -1290.701332 Eh
Sum of electronic and thermal Enthalpies -1290.700388 Eh
Sum of electronic and thermal Free Energies -1290.794327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9104 -0.0676 0.1829 2.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2934 -169.1755 -168.0809 1.0200 3.7038 -9.1507

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