GENERAL INFO

Title: 000294148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21F6NO5
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: -1916.71671803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8903 0.5508 -0.2382 4.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8246 -205.0409 -189.2536 9.8894 -11.6029 -19.8244

JOB |

Energies

Energy Value Units
SCF Done: -1916.71676618 Eh
Zero-point correction 0.401842 Eh
Thermal correction to Energy 0.436334 Eh
Thermal correction to Enthalpy 0.437278 Eh
Thermal correction to Gibbs Free Energy 0.334183 Eh
Sum of electronic and zero-point Energies -1916.314924 Eh
Sum of electronic and thermal Energies -1916.280432 Eh
Sum of electronic and thermal Enthalpies -1916.279488 Eh
Sum of electronic and thermal Free Energies -1916.382584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8763 0.2551 0.6647 4.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4487 -206.1897 -186.1786 -13.4895 9.4112 -18.2308

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