GENERAL INFO

Title: 000286851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H9F6NO2
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: -1493.95653210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5036 6.7785 0.4727 8.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9632 -138.2975 -156.2629 -16.0337 -1.7934 3.4330

JOB |

Energies

Energy Value Units
SCF Done: -1493.95661507 Eh
Zero-point correction 0.232053 Eh
Thermal correction to Energy 0.254604 Eh
Thermal correction to Enthalpy 0.255548 Eh
Thermal correction to Gibbs Free Energy 0.176511 Eh
Sum of electronic and zero-point Energies -1493.724562 Eh
Sum of electronic and thermal Energies -1493.702011 Eh
Sum of electronic and thermal Enthalpies -1493.701067 Eh
Sum of electronic and thermal Free Energies -1493.780104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9139 -6.5046 -0.0271 8.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1172 -134.6064 -156.7691 -14.2762 0.1441 -0.6989

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