GENERAL INFO

Title: 000142632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 F 16
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: -2204.82936605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0003 0.0003 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5666 -199.5661 -181.2479 -0.0004 0.0011 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -2204.82932130 Eh
Zero-point correction 0.130087 Eh
Thermal correction to Energy 0.158032 Eh
Thermal correction to Enthalpy 0.158976 Eh
Thermal correction to Gibbs Free Energy 0.070776 Eh
Sum of electronic and zero-point Energies -2204.699234 Eh
Sum of electronic and thermal Energies -2204.671290 Eh
Sum of electronic and thermal Enthalpies -2204.670345 Eh
Sum of electronic and thermal Free Energies -2204.758545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0001 -0.0003 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5680 -199.5685 -181.2471 -0.0004 -0.0015 0.0011

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