GENERAL INFO

Title: 000141008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -2252.21530287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0000 -0.0715 0.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4622 -175.8654 -171.9433 -0.0015 0.0024 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -2252.21528648 Eh
Zero-point correction 0.113905 Eh
Thermal correction to Energy 0.142611 Eh
Thermal correction to Enthalpy 0.143555 Eh
Thermal correction to Gibbs Free Energy 0.050877 Eh
Sum of electronic and zero-point Energies -2252.101381 Eh
Sum of electronic and thermal Energies -2252.072675 Eh
Sum of electronic and thermal Enthalpies -2252.071731 Eh
Sum of electronic and thermal Free Energies -2252.164409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.0005 0.0721 0.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7535 -175.5707 -171.9453 -0.9562 -0.0036 -0.0007

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