GENERAL INFO

Title: 000289313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20FNO
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: -774.339473111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1180 -1.6665 -0.0125 1.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7458 -105.9297 -104.5144 -3.5852 -0.0116 -0.0128

JOB |

Energies

Energy Value Units
SCF Done: -774.339470728 Eh
Zero-point correction 0.311786 Eh
Thermal correction to Energy 0.330138 Eh
Thermal correction to Enthalpy 0.331082 Eh
Thermal correction to Gibbs Free Energy 0.262601 Eh
Sum of electronic and zero-point Energies -774.027685 Eh
Sum of electronic and thermal Energies -774.009333 Eh
Sum of electronic and thermal Enthalpies -774.008389 Eh
Sum of electronic and thermal Free Energies -774.076869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1116 1.6670 -0.0006 1.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6536 -106.0067 -104.5143 -3.0409 -0.0083 0.0014

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