GENERAL INFO

Title: 000068044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 F 1 O 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: -681.220183618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1575 -2.9153 -1.3699 3.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5044 -93.6508 -85.8438 3.9103 14.0684 -0.0782

JOB |

Energies

Energy Value Units
SCF Done: -681.220199878 Eh
Zero-point correction 0.303748 Eh
Thermal correction to Energy 0.320491 Eh
Thermal correction to Enthalpy 0.321435 Eh
Thermal correction to Gibbs Free Energy 0.255748 Eh
Sum of electronic and zero-point Energies -680.916452 Eh
Sum of electronic and thermal Energies -680.899709 Eh
Sum of electronic and thermal Enthalpies -680.898765 Eh
Sum of electronic and thermal Free Energies -680.964452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1686 -2.9478 -1.2971 3.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5525 -93.7107 -85.7297 3.9633 13.8186 0.2098

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