GENERAL INFO

Title: 000009859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 F 2
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: -827.522952029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0047 0.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1713 -114.1330 -110.4968 24.6788 0.3656 -0.0628

JOB |

Energies

Energy Value Units
SCF Done: -827.522952444 Eh
Zero-point correction 0.450912 Eh
Thermal correction to Energy 0.474769 Eh
Thermal correction to Enthalpy 0.475713 Eh
Thermal correction to Gibbs Free Energy 0.392289 Eh
Sum of electronic and zero-point Energies -827.072041 Eh
Sum of electronic and thermal Energies -827.048184 Eh
Sum of electronic and thermal Enthalpies -827.047240 Eh
Sum of electronic and thermal Free Energies -827.130663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0047 0.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1951 -114.1102 -110.4957 -24.6350 0.0627 -0.0002

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