GENERAL INFO

Title: 000067730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 F 13
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: -1525.73157678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0747 0.0129 1.4259 1.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4984 -109.3159 -104.3582 -0.5239 2.2973 0.5725

JOB |

Energies

Energy Value Units
SCF Done: -1525.73153766 Eh
Zero-point correction 0.078185 Eh
Thermal correction to Energy 0.096831 Eh
Thermal correction to Enthalpy 0.097775 Eh
Thermal correction to Gibbs Free Energy 0.030659 Eh
Sum of electronic and zero-point Energies -1525.653353 Eh
Sum of electronic and thermal Energies -1525.634707 Eh
Sum of electronic and thermal Enthalpies -1525.633763 Eh
Sum of electronic and thermal Free Energies -1525.700879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0858 0.0890 -1.4146 1.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5081 -109.3908 -104.2695 0.7202 -2.1807 0.3183

Report data Creative Commons License
This HTML file Creative Commons License