GENERAL INFO

Title: 000191864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1370.69106068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6499 1.3436 -3.4924 4.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5727 -145.3492 -168.7410 -24.1767 4.8646 13.2642

JOB |

Energies

Energy Value Units
SCF Done: -1370.69111076 Eh
Zero-point correction 0.378929 Eh
Thermal correction to Energy 0.405233 Eh
Thermal correction to Enthalpy 0.406177 Eh
Thermal correction to Gibbs Free Energy 0.319143 Eh
Sum of electronic and zero-point Energies -1370.312182 Eh
Sum of electronic and thermal Energies -1370.285878 Eh
Sum of electronic and thermal Enthalpies -1370.284934 Eh
Sum of electronic and thermal Free Energies -1370.371967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6895 1.6238 -2.6173 4.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6922 -151.4729 -163.5467 -29.5114 2.3952 3.3576

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