GENERAL INFO

Title: 000286847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21F6N3O2
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: -1838.83836942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8579 1.4208 0.6756 8.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.6547 -188.8506 -203.1135 15.8364 -1.4442 -0.9498

JOB |

Energies

Energy Value Units
SCF Done: -1838.83823007 Eh
Zero-point correction 0.413407 Eh
Thermal correction to Energy 0.443508 Eh
Thermal correction to Enthalpy 0.444452 Eh
Thermal correction to Gibbs Free Energy 0.349541 Eh
Sum of electronic and zero-point Energies -1838.424823 Eh
Sum of electronic and thermal Energies -1838.394723 Eh
Sum of electronic and thermal Enthalpies -1838.393778 Eh
Sum of electronic and thermal Free Energies -1838.488689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9284 -0.7024 -0.9208 8.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1950 -186.7581 -203.0092 -12.9073 -1.2104 1.6755

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