GENERAL INFO

Title: 000011212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 F 8
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: -988.278504044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.4596 0.0374 1.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0683 -72.6206 -71.8867 -0.0001 -0.0001 -0.0566

JOB |

Energies

Energy Value Units
SCF Done: -988.278509170 Eh
Zero-point correction 0.048607 Eh
Thermal correction to Energy 0.060023 Eh
Thermal correction to Enthalpy 0.060967 Eh
Thermal correction to Gibbs Free Energy 0.010624 Eh
Sum of electronic and zero-point Energies -988.229902 Eh
Sum of electronic and thermal Energies -988.218486 Eh
Sum of electronic and thermal Enthalpies -988.217542 Eh
Sum of electronic and thermal Free Energies -988.267885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4541 -0.1302 1.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0685 -72.5318 -71.8964 0.0000 0.0000 0.0974

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