GENERAL INFO

Title: 000227147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H21F3N2O4
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: -1673.13592784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2127 0.0464 -4.3541 8.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0567 -192.8820 -191.1052 -2.6797 -26.1571 -1.7532

JOB |

Energies

Energy Value Units
SCF Done: -1673.13597208 Eh
Zero-point correction 0.407085 Eh
Thermal correction to Energy 0.437961 Eh
Thermal correction to Enthalpy 0.438905 Eh
Thermal correction to Gibbs Free Energy 0.341667 Eh
Sum of electronic and zero-point Energies -1672.728887 Eh
Sum of electronic and thermal Energies -1672.698011 Eh
Sum of electronic and thermal Enthalpies -1672.697067 Eh
Sum of electronic and thermal Free Energies -1672.794305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3205 -3.9180 -1.4290 8.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8603 -188.4007 -194.2896 23.7928 10.3098 -1.2185

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