GENERAL INFO

Title: 000207094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1540.07384364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7433 -3.3487 -4.4580 5.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0787 -169.2176 -160.7271 -1.3337 5.6472 -0.6646

JOB |

Energies

Energy Value Units
SCF Done: -1540.07385986 Eh
Zero-point correction 0.376603 Eh
Thermal correction to Energy 0.404361 Eh
Thermal correction to Enthalpy 0.405305 Eh
Thermal correction to Gibbs Free Energy 0.316282 Eh
Sum of electronic and zero-point Energies -1539.697256 Eh
Sum of electronic and thermal Energies -1539.669499 Eh
Sum of electronic and thermal Enthalpies -1539.668555 Eh
Sum of electronic and thermal Free Energies -1539.757578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7302 3.3174 4.4874 5.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7353 -168.2638 -159.8467 2.1247 -5.5605 -0.6040

Report data Creative Commons License
This HTML file Creative Commons License