GENERAL INFO

Title: 000218109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23F3N2O2
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: -1333.81759123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3173 -3.9870 -2.2721 7.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5351 -150.1475 -170.9390 8.8429 -15.5187 -0.5419

JOB |

Energies

Energy Value Units
SCF Done: -1333.81751040 Eh
Zero-point correction 0.394579 Eh
Thermal correction to Energy 0.421877 Eh
Thermal correction to Enthalpy 0.422821 Eh
Thermal correction to Gibbs Free Energy 0.330468 Eh
Sum of electronic and zero-point Energies -1333.422931 Eh
Sum of electronic and thermal Energies -1333.395634 Eh
Sum of electronic and thermal Enthalpies -1333.394690 Eh
Sum of electronic and thermal Free Energies -1333.487043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4017 0.3386 2.4683 7.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8691 -164.7936 -154.3449 -16.1309 8.4682 -0.2152

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