GENERAL INFO

Title: 000009616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -563.467487980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1296 -0.1523 -1.9422 1.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2980 -72.8637 -66.4268 13.3884 7.5399 0.3666

JOB |

Energies

Energy Value Units
SCF Done: -563.467475137 Eh
Zero-point correction 0.220176 Eh
Thermal correction to Energy 0.233621 Eh
Thermal correction to Enthalpy 0.234565 Eh
Thermal correction to Gibbs Free Energy 0.176695 Eh
Sum of electronic and zero-point Energies -563.247299 Eh
Sum of electronic and thermal Energies -563.233854 Eh
Sum of electronic and thermal Enthalpies -563.232910 Eh
Sum of electronic and thermal Free Energies -563.290780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1362 0.1977 1.9377 1.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2276 -72.9383 -66.3858 -13.5239 -7.0499 0.5727

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