GENERAL INFO

Title: 000068045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 F 1 O 1
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: -606.056448358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2604 1.3056 2.8859 3.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1747 -84.6950 -81.0042 25.3459 -4.2989 -0.7710

JOB |

Energies

Energy Value Units
SCF Done: -606.056480138 Eh
Zero-point correction 0.298339 Eh
Thermal correction to Energy 0.315286 Eh
Thermal correction to Enthalpy 0.316230 Eh
Thermal correction to Gibbs Free Energy 0.250065 Eh
Sum of electronic and zero-point Energies -605.758142 Eh
Sum of electronic and thermal Energies -605.741194 Eh
Sum of electronic and thermal Enthalpies -605.740250 Eh
Sum of electronic and thermal Free Energies -605.806415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2676 -1.5115 2.7829 3.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6111 -85.3162 -80.7363 25.1589 5.8832 0.3603

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