GENERAL INFO

Title: 000137793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 F 14
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: -2081.50502130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0005 0.0001 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5420 -187.6534 -176.3349 -0.0011 -0.0001 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -2081.50502131 Eh
Zero-point correction 0.140456 Eh
Thermal correction to Energy 0.166549 Eh
Thermal correction to Enthalpy 0.167494 Eh
Thermal correction to Gibbs Free Energy 0.084160 Eh
Sum of electronic and zero-point Energies -2081.364565 Eh
Sum of electronic and thermal Energies -2081.338472 Eh
Sum of electronic and thermal Enthalpies -2081.337528 Eh
Sum of electronic and thermal Free Energies -2081.420861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0005 -0.0001 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5420 -187.6534 -176.3349 0.0009 -0.0002 -0.0004

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