GENERAL INFO

Title: 000178878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 F 6 N 2 O 4
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: -1894.56115094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0527 1.0694 2.5960 4.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4701 -186.6751 -204.4016 -13.3473 5.0192 5.4541

JOB |

Energies

Energy Value Units
SCF Done: -1894.56106616 Eh
Zero-point correction 0.371004 Eh
Thermal correction to Energy 0.403681 Eh
Thermal correction to Enthalpy 0.404625 Eh
Thermal correction to Gibbs Free Energy 0.300814 Eh
Sum of electronic and zero-point Energies -1894.190062 Eh
Sum of electronic and thermal Energies -1894.157386 Eh
Sum of electronic and thermal Enthalpies -1894.156441 Eh
Sum of electronic and thermal Free Energies -1894.260252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1719 -0.9210 2.5098 4.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3909 -191.3378 -202.2492 -14.3187 -2.8089 -9.0581

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