GENERAL INFO

Title: 000124330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 2 F 26
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: -3127.57054202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4831 -0.1233 0.0889 0.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0275 -228.7404 -225.8692 -1.3961 -2.5282 1.3417

JOB |

Energies

Energy Value Units
SCF Done: -3127.57054532 Eh
Zero-point correction 0.167626 Eh
Thermal correction to Energy 0.207791 Eh
Thermal correction to Enthalpy 0.208736 Eh
Thermal correction to Gibbs Free Energy 0.090434 Eh
Sum of electronic and zero-point Energies -3127.402919 Eh
Sum of electronic and thermal Energies -3127.362754 Eh
Sum of electronic and thermal Enthalpies -3127.361810 Eh
Sum of electronic and thermal Free Energies -3127.480112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4796 0.1323 -0.0944 0.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.1487 -228.9141 -225.5591 1.2362 2.2644 1.1531

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