GENERAL INFO

Title: 000193127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 F 3 N 1 O 5
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: -1503.93549820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2895 -1.4360 -2.5586 3.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2319 -196.2668 -172.8154 1.2335 -3.6928 -8.6787

JOB |

Energies

Energy Value Units
SCF Done: -1503.93549156 Eh
Zero-point correction 0.392308 Eh
Thermal correction to Energy 0.419445 Eh
Thermal correction to Enthalpy 0.420390 Eh
Thermal correction to Gibbs Free Energy 0.331491 Eh
Sum of electronic and zero-point Energies -1503.543183 Eh
Sum of electronic and thermal Energies -1503.516046 Eh
Sum of electronic and thermal Enthalpies -1503.515102 Eh
Sum of electronic and thermal Free Energies -1503.604001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7878 2.0266 -1.7230 3.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0260 -171.9553 -168.3768 6.1082 2.4839 2.5553

Report data Creative Commons License
This HTML file Creative Commons License