GENERAL INFO

Title: 000247285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31FO
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: -916.492496569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2795 -0.6666 1.1280 1.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9570 -123.2300 -126.1969 -1.6495 2.3923 -1.2835

JOB |

Energies

Energy Value Units
SCF Done: -916.492480172 Eh
Zero-point correction 0.464175 Eh
Thermal correction to Energy 0.484356 Eh
Thermal correction to Enthalpy 0.485300 Eh
Thermal correction to Gibbs Free Energy 0.417866 Eh
Sum of electronic and zero-point Energies -916.028305 Eh
Sum of electronic and thermal Energies -916.008124 Eh
Sum of electronic and thermal Enthalpies -916.007180 Eh
Sum of electronic and thermal Free Energies -916.074614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2781 -0.6644 -1.1309 1.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9212 -123.2582 -126.1564 1.8219 2.2688 1.2653

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