GENERAL INFO

Title: 000297573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20F18O2
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: -2706.89825948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -1.5811 1.5653 2.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.4520 -224.6127 -232.3973 0.0828 0.0341 7.4848

JOB |

Energies

Energy Value Units
SCF Done: -2706.89829193 Eh
Zero-point correction 0.169800 Eh
Thermal correction to Energy 0.205829 Eh
Thermal correction to Enthalpy 0.206774 Eh
Thermal correction to Gibbs Free Energy 0.095396 Eh
Sum of electronic and zero-point Energies -2706.728492 Eh
Sum of electronic and thermal Energies -2706.692462 Eh
Sum of electronic and thermal Enthalpies -2706.691518 Eh
Sum of electronic and thermal Free Energies -2706.802896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -2.2113 -0.2429 2.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.4576 -234.6830 -222.0924 -0.0029 0.0092 -5.4530

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