GENERAL INFO

Title: 000237778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16FNO6
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: -1109.55599908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3987 -1.3307 3.7180 4.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5844 -130.2698 -124.9104 -1.5417 -5.1668 -2.8101

JOB |

Energies

Energy Value Units
SCF Done: -1109.55597757 Eh
Zero-point correction 0.276114 Eh
Thermal correction to Energy 0.300234 Eh
Thermal correction to Enthalpy 0.301179 Eh
Thermal correction to Gibbs Free Energy 0.218008 Eh
Sum of electronic and zero-point Energies -1109.279863 Eh
Sum of electronic and thermal Energies -1109.255743 Eh
Sum of electronic and thermal Enthalpies -1109.254799 Eh
Sum of electronic and thermal Free Energies -1109.337969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7128 1.8526 -3.3444 4.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4841 -129.5488 -125.3448 2.8135 2.8561 -3.3307

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