GENERAL INFO

Title: 000247837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29FO
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: -915.279906093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7348 -0.9372 -0.7207 2.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3460 -126.7161 -124.7163 8.8552 8.5213 -2.2876

JOB |

Energies

Energy Value Units
SCF Done: -915.279915877 Eh
Zero-point correction 0.440985 Eh
Thermal correction to Energy 0.460824 Eh
Thermal correction to Enthalpy 0.461768 Eh
Thermal correction to Gibbs Free Energy 0.394989 Eh
Sum of electronic and zero-point Energies -914.838931 Eh
Sum of electronic and thermal Energies -914.819092 Eh
Sum of electronic and thermal Enthalpies -914.818148 Eh
Sum of electronic and thermal Free Energies -914.884927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7425 0.9132 0.7329 2.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2203 -126.6623 -124.9046 -8.9200 -8.7869 -2.4025

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