GENERAL INFO

Title: 000181569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1258.63645903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9941 0.4007 -0.1071 8.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7443 -148.1886 -157.0240 -1.1541 -0.2856 1.0916

JOB |

Energies

Energy Value Units
SCF Done: -1258.63626985 Eh
Zero-point correction 0.394678 Eh
Thermal correction to Energy 0.417978 Eh
Thermal correction to Enthalpy 0.418922 Eh
Thermal correction to Gibbs Free Energy 0.339261 Eh
Sum of electronic and zero-point Energies -1258.241592 Eh
Sum of electronic and thermal Energies -1258.218292 Eh
Sum of electronic and thermal Enthalpies -1258.217348 Eh
Sum of electronic and thermal Free Energies -1258.297008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8676 -0.9100 1.1526 8.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5232 -149.6131 -155.9708 0.4967 -2.9410 -3.4309

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