GENERAL INFO

Title: 000137794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 F 18
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: -2708.84983002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0006 -0.0001 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.4404 -239.6180 -239.6190 -0.0002 -0.0036 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2708.84982471 Eh
Zero-point correction 0.186224 Eh
Thermal correction to Energy 0.220336 Eh
Thermal correction to Enthalpy 0.221280 Eh
Thermal correction to Gibbs Free Energy 0.120185 Eh
Sum of electronic and zero-point Energies -2708.663600 Eh
Sum of electronic and thermal Energies -2708.629489 Eh
Sum of electronic and thermal Enthalpies -2708.628545 Eh
Sum of electronic and thermal Free Energies -2708.729639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0006 -0.0001 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.4402 -239.6180 -239.6190 -0.0003 -0.0034 -0.0001

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