GENERAL INFO

Title: 000009518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -641.963687460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2028 0.2651 -2.2604 2.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6871 -85.8698 -79.3196 -12.8600 -10.2339 0.8435

JOB |

Energies

Energy Value Units
SCF Done: -641.963668830 Eh
Zero-point correction 0.275581 Eh
Thermal correction to Energy 0.292117 Eh
Thermal correction to Enthalpy 0.293061 Eh
Thermal correction to Gibbs Free Energy 0.227006 Eh
Sum of electronic and zero-point Energies -641.688088 Eh
Sum of electronic and thermal Energies -641.671552 Eh
Sum of electronic and thermal Enthalpies -641.670608 Eh
Sum of electronic and thermal Free Energies -641.736663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2044 -0.4255 -2.2349 2.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4531 -86.0789 -79.1168 -12.0194 11.0086 -0.3226

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