GENERAL INFO

Title: 000261988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H29FO2
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: -914.299841832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4134 -2.0322 -2.3008 3.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3663 -132.1712 -126.2034 5.5312 5.0429 -2.0858

JOB |

Energies

Energy Value Units
SCF Done: -914.299793404 Eh
Zero-point correction 0.423496 Eh
Thermal correction to Energy 0.448740 Eh
Thermal correction to Enthalpy 0.449684 Eh
Thermal correction to Gibbs Free Energy 0.364300 Eh
Sum of electronic and zero-point Energies -913.876297 Eh
Sum of electronic and thermal Energies -913.851054 Eh
Sum of electronic and thermal Enthalpies -913.850110 Eh
Sum of electronic and thermal Free Energies -913.935493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2517 2.5691 -1.7126 3.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8189 -133.6412 -124.5779 3.9445 -4.7199 0.1828

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