GENERAL INFO

Title: 000013124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 F 3 N 1 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: -1279.65173996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7327 0.1260 -1.6798 3.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0418 -150.3595 -144.6132 -2.0372 -11.7304 1.0539

JOB |

Energies

Energy Value Units
SCF Done: -1279.65172663 Eh
Zero-point correction 0.399622 Eh
Thermal correction to Energy 0.426036 Eh
Thermal correction to Enthalpy 0.426980 Eh
Thermal correction to Gibbs Free Energy 0.337826 Eh
Sum of electronic and zero-point Energies -1279.252105 Eh
Sum of electronic and thermal Energies -1279.225690 Eh
Sum of electronic and thermal Enthalpies -1279.224746 Eh
Sum of electronic and thermal Free Energies -1279.313901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8004 0.2250 1.5539 3.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3813 -150.5364 -143.3908 0.2312 -11.8539 0.4141

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