GENERAL INFO

Title: 000209777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 F 3 N 2 O 3
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: -1596.83063908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2762 2.5868 -0.8846 2.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8051 -204.8528 -192.8334 -9.0654 -5.0123 2.1325

JOB |

Energies

Energy Value Units
SCF Done: -1596.83054518 Eh
Zero-point correction 0.383069 Eh
Thermal correction to Energy 0.411772 Eh
Thermal correction to Enthalpy 0.412716 Eh
Thermal correction to Gibbs Free Energy 0.318193 Eh
Sum of electronic and zero-point Energies -1596.447476 Eh
Sum of electronic and thermal Energies -1596.418773 Eh
Sum of electronic and thermal Enthalpies -1596.417829 Eh
Sum of electronic and thermal Free Energies -1596.512352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5441 -2.6159 -0.6413 2.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3180 -203.0915 -192.3154 -12.8928 6.1836 -1.7707

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