GENERAL INFO

Title: 000210679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15F3N2O
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: -1291.91443576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1210 -0.5633 0.9893 4.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4309 -134.9140 -157.9432 1.8427 3.7950 2.7804

JOB |

Energies

Energy Value Units
SCF Done: -1291.91441127 Eh
Zero-point correction 0.309035 Eh
Thermal correction to Energy 0.331339 Eh
Thermal correction to Enthalpy 0.332283 Eh
Thermal correction to Gibbs Free Energy 0.252857 Eh
Sum of electronic and zero-point Energies -1291.605377 Eh
Sum of electronic and thermal Energies -1291.583072 Eh
Sum of electronic and thermal Enthalpies -1291.582128 Eh
Sum of electronic and thermal Free Energies -1291.661555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1005 -0.5404 -1.0831 4.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0308 -134.5775 -158.3502 -1.7164 3.5555 -0.9020

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