GENERAL INFO

Title: 000132846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 F 6 N 1 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: -1500.84783475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1705 2.8154 2.8093 6.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9297 -155.5912 -162.6473 -6.5066 -6.4753 -0.3831

JOB |

Energies

Energy Value Units
SCF Done: -1500.84779511 Eh
Zero-point correction 0.352035 Eh
Thermal correction to Energy 0.377596 Eh
Thermal correction to Enthalpy 0.378540 Eh
Thermal correction to Gibbs Free Energy 0.289010 Eh
Sum of electronic and zero-point Energies -1500.495760 Eh
Sum of electronic and thermal Energies -1500.470199 Eh
Sum of electronic and thermal Enthalpies -1500.469255 Eh
Sum of electronic and thermal Free Energies -1500.558785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1983 -3.6071 1.5855 6.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8847 -157.4656 -160.9958 -9.1086 3.2422 2.6325

Report data Creative Commons License
This HTML file Creative Commons License