GENERAL INFO

Title: 000019684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -645.307652462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7151 -4.5905 -0.6353 4.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3075 -93.5332 -85.9176 10.3520 9.3384 0.3636

JOB |

Energies

Energy Value Units
SCF Done: -645.307640704 Eh
Zero-point correction 0.326491 Eh
Thermal correction to Energy 0.344796 Eh
Thermal correction to Enthalpy 0.345740 Eh
Thermal correction to Gibbs Free Energy 0.275884 Eh
Sum of electronic and zero-point Energies -644.981150 Eh
Sum of electronic and thermal Energies -644.962844 Eh
Sum of electronic and thermal Enthalpies -644.961900 Eh
Sum of electronic and thermal Free Energies -645.031756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7314 -4.5693 -0.7572 4.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2869 -93.4884 -85.9818 10.0226 9.6101 0.1545

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