GENERAL INFO

Title: 000285313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179372
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: -774.337799714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5942 -3.9513 -0.0133 4.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1183 -97.1226 -104.5062 5.6775 0.0126 0.0309

JOB |

Energies

Energy Value Units
SCF Done: -774.337798518 Eh
Zero-point correction 0.311434 Eh
Thermal correction to Energy 0.328976 Eh
Thermal correction to Enthalpy 0.329920 Eh
Thermal correction to Gibbs Free Energy 0.263919 Eh
Sum of electronic and zero-point Energies -774.026364 Eh
Sum of electronic and thermal Energies -774.008823 Eh
Sum of electronic and thermal Enthalpies -774.007878 Eh
Sum of electronic and thermal Free Energies -774.073880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6005 3.9472 -0.0001 4.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4836 -97.1137 -104.5063 6.6664 0.0008 -0.0009

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