GENERAL INFO

Title: 000257701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22FNO3
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: -963.839336623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2697 -2.0759 1.8075 3.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5969 -121.4166 -110.6505 -14.7431 -4.5099 -2.0917

JOB |

Energies

Energy Value Units
SCF Done: -963.839298957 Eh
Zero-point correction 0.347696 Eh
Thermal correction to Energy 0.369764 Eh
Thermal correction to Enthalpy 0.370708 Eh
Thermal correction to Gibbs Free Energy 0.291502 Eh
Sum of electronic and zero-point Energies -963.491603 Eh
Sum of electronic and thermal Energies -963.469535 Eh
Sum of electronic and thermal Enthalpies -963.468591 Eh
Sum of electronic and thermal Free Energies -963.547796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3445 -2.4851 1.0971 3.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7959 -119.4250 -112.2901 -12.7686 -8.6747 -4.4557

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