GENERAL INFO

Title: 000151167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 F 3 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: -1333.74555752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1763 2.4730 -1.3832 4.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7736 -138.4025 -157.4245 9.2689 1.4102 -6.5113

JOB |

Energies

Energy Value Units
SCF Done: -1333.74552392 Eh
Zero-point correction 0.395943 Eh
Thermal correction to Energy 0.420671 Eh
Thermal correction to Enthalpy 0.421616 Eh
Thermal correction to Gibbs Free Energy 0.339333 Eh
Sum of electronic and zero-point Energies -1333.349581 Eh
Sum of electronic and thermal Energies -1333.324852 Eh
Sum of electronic and thermal Enthalpies -1333.323908 Eh
Sum of electronic and thermal Free Energies -1333.406191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2992 2.3300 1.3429 4.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0135 -136.7967 -157.6219 -6.5488 2.0498 6.1519

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