GENERAL INFO

Title: 000211562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22F3N3O2
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: -1502.02478320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5112 2.7139 1.4262 3.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4047 -170.6903 -181.6740 -17.2670 8.5920 -9.2975

JOB |

Energies

Energy Value Units
SCF Done: -1502.02483139 Eh
Zero-point correction 0.408947 Eh
Thermal correction to Energy 0.436224 Eh
Thermal correction to Enthalpy 0.437168 Eh
Thermal correction to Gibbs Free Energy 0.345778 Eh
Sum of electronic and zero-point Energies -1501.615884 Eh
Sum of electronic and thermal Energies -1501.588607 Eh
Sum of electronic and thermal Enthalpies -1501.587663 Eh
Sum of electronic and thermal Free Energies -1501.679053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0598 2.8480 -1.5641 3.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3555 -164.1626 -182.3257 9.3188 4.0849 10.1322

Report data Creative Commons License
This HTML file Creative Commons License