GENERAL INFO

Title: 000298176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H10F5N3O
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: -1543.08204495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3880 2.6162 0.1173 4.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0679 -147.6917 -182.3754 3.5583 -0.2568 0.5006

JOB |

Energies

Energy Value Units
SCF Done: -1543.08196341 Eh
Zero-point correction 0.262738 Eh
Thermal correction to Energy 0.286316 Eh
Thermal correction to Enthalpy 0.287260 Eh
Thermal correction to Gibbs Free Energy 0.207429 Eh
Sum of electronic and zero-point Energies -1542.819225 Eh
Sum of electronic and thermal Energies -1542.795647 Eh
Sum of electronic and thermal Enthalpies -1542.794703 Eh
Sum of electronic and thermal Free Energies -1542.874534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5138 2.4478 0.0232 4.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3150 -147.1528 -182.3804 -2.7005 0.1648 0.1535

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