GENERAL INFO

Title: 000052723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 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: -1392.70481242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4627 -0.3852 2.7389 3.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2399 -160.6323 -174.8286 12.4714 2.1463 -11.4296

JOB |

Energies

Energy Value Units
SCF Done: -1392.70478515 Eh
Zero-point correction 0.397454 Eh
Thermal correction to Energy 0.423959 Eh
Thermal correction to Enthalpy 0.424903 Eh
Thermal correction to Gibbs Free Energy 0.335561 Eh
Sum of electronic and zero-point Energies -1392.307331 Eh
Sum of electronic and thermal Energies -1392.280827 Eh
Sum of electronic and thermal Enthalpies -1392.279882 Eh
Sum of electronic and thermal Free Energies -1392.369224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7830 -1.0985 3.4499 3.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9565 -169.8584 -163.5607 17.7718 0.4219 4.6552

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