GENERAL INFO

Title: 000029281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 F 3 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: -1259.83294589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6977 1.4848 -0.9153 6.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2786 -141.4164 -157.4101 11.9141 7.5725 -0.8676

JOB |

Energies

Energy Value Units
SCF Done: -1259.83294908 Eh
Zero-point correction 0.414117 Eh
Thermal correction to Energy 0.439627 Eh
Thermal correction to Enthalpy 0.440571 Eh
Thermal correction to Gibbs Free Energy 0.354005 Eh
Sum of electronic and zero-point Energies -1259.418832 Eh
Sum of electronic and thermal Energies -1259.393322 Eh
Sum of electronic and thermal Enthalpies -1259.392378 Eh
Sum of electronic and thermal Free Energies -1259.478945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6339 1.7018 0.9986 6.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7567 -141.9699 -157.3210 -12.5687 6.9613 0.7920

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