GENERAL INFO

Title: 000064413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -2214.17386398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0821 0.0032 0.0032 0.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6196 -167.7617 -167.7629 0.0039 -0.0015 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -2214.17387768 Eh
Zero-point correction 0.111130 Eh
Thermal correction to Energy 0.135990 Eh
Thermal correction to Enthalpy 0.136934 Eh
Thermal correction to Gibbs Free Energy 0.061168 Eh
Sum of electronic and zero-point Energies -2214.062748 Eh
Sum of electronic and thermal Energies -2214.037888 Eh
Sum of electronic and thermal Enthalpies -2214.036944 Eh
Sum of electronic and thermal Free Energies -2214.112710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0819 0.0042 -0.0006 0.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6221 -167.7654 -167.7592 -0.0009 -0.0030 0.0009

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