GENERAL INFO

Title: 000055243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1371.81874184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7584 -7.3857 0.2028 7.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.4586 -157.2368 -170.0193 3.7667 6.9591 0.5594

JOB |

Energies

Energy Value Units
SCF Done: -1371.81871778 Eh
Zero-point correction 0.402298 Eh
Thermal correction to Energy 0.428614 Eh
Thermal correction to Enthalpy 0.429558 Eh
Thermal correction to Gibbs Free Energy 0.339537 Eh
Sum of electronic and zero-point Energies -1371.416420 Eh
Sum of electronic and thermal Energies -1371.390104 Eh
Sum of electronic and thermal Enthalpies -1371.389160 Eh
Sum of electronic and thermal Free Energies -1371.479181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7002 -7.3569 0.7461 7.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.6929 -157.2393 -169.6293 -4.6381 6.6572 -1.7297

Report data Creative Commons License
This HTML file Creative Commons License