GENERAL INFO

Title: 000220213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6F12O
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: -1500.50987971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0211 0.2142 0.1424 0.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3603 -108.0444 -108.3296 -0.2608 -0.0870 0.3319

JOB |

Energies

Energy Value Units
SCF Done: -1500.50986775 Eh
Zero-point correction 0.068380 Eh
Thermal correction to Energy 0.085525 Eh
Thermal correction to Enthalpy 0.086469 Eh
Thermal correction to Gibbs Free Energy 0.024698 Eh
Sum of electronic and zero-point Energies -1500.441487 Eh
Sum of electronic and thermal Energies -1500.424343 Eh
Sum of electronic and thermal Enthalpies -1500.423399 Eh
Sum of electronic and thermal Free Energies -1500.485170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0262 -0.2121 0.1447 0.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3703 -108.0433 -108.3210 -0.2504 0.0849 -0.3396

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