GENERAL INFO

Title: 000297803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18F6N4O
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: -1588.12495403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9146 -1.0634 1.3673 3.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2344 -173.2222 -170.2057 -1.9379 -4.1486 2.2150

JOB |

Energies

Energy Value Units
SCF Done: -1588.12491202 Eh
Zero-point correction 0.341604 Eh
Thermal correction to Energy 0.369273 Eh
Thermal correction to Enthalpy 0.370217 Eh
Thermal correction to Gibbs Free Energy 0.278409 Eh
Sum of electronic and zero-point Energies -1587.783308 Eh
Sum of electronic and thermal Energies -1587.755639 Eh
Sum of electronic and thermal Enthalpies -1587.754695 Eh
Sum of electronic and thermal Free Energies -1587.846503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9165 0.3117 -1.6975 3.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3540 -171.3953 -166.8420 3.1011 -3.9527 -3.8988

Report data Creative Commons License
This HTML file Creative Commons License