GENERAL INFO

Title: 000157729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 F 3 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: -961.378226371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6948 -1.4501 0.0884 3.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8946 -123.6939 -115.3956 8.7337 -0.2418 0.7264

JOB |

Energies

Energy Value Units
SCF Done: -961.378204406 Eh
Zero-point correction 0.393086 Eh
Thermal correction to Energy 0.416186 Eh
Thermal correction to Enthalpy 0.417130 Eh
Thermal correction to Gibbs Free Energy 0.336112 Eh
Sum of electronic and zero-point Energies -960.985119 Eh
Sum of electronic and thermal Energies -960.962019 Eh
Sum of electronic and thermal Enthalpies -960.961075 Eh
Sum of electronic and thermal Free Energies -961.042093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6900 -1.4646 -0.0289 3.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3929 -123.8917 -115.3252 9.0405 0.1935 0.0051

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