GENERAL INFO

Title: 000292483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H33FO2
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: -916.710157267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3742 2.9368 -1.9682 3.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2940 -126.7219 -129.6210 23.4934 -16.8295 -0.3805

JOB |

Energies

Energy Value Units
SCF Done: -916.710111836 Eh
Zero-point correction 0.469730 Eh
Thermal correction to Energy 0.496420 Eh
Thermal correction to Enthalpy 0.497365 Eh
Thermal correction to Gibbs Free Energy 0.404793 Eh
Sum of electronic and zero-point Energies -916.240381 Eh
Sum of electronic and thermal Energies -916.213691 Eh
Sum of electronic and thermal Enthalpies -916.212747 Eh
Sum of electronic and thermal Free Energies -916.305319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3502 -2.8439 -2.1043 3.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9887 -127.3344 -129.4719 22.9481 18.1457 0.3644

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