GENERAL INFO

Title: 000217748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20FNO4
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: -1190.01208471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2025 3.3155 -3.8661 5.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0393 -123.0081 -138.4243 -3.3649 2.6376 -4.7140

JOB |

Energies

Energy Value Units
SCF Done: -1190.01208977 Eh
Zero-point correction 0.349631 Eh
Thermal correction to Energy 0.374484 Eh
Thermal correction to Enthalpy 0.375429 Eh
Thermal correction to Gibbs Free Energy 0.292643 Eh
Sum of electronic and zero-point Energies -1189.662458 Eh
Sum of electronic and thermal Energies -1189.637605 Eh
Sum of electronic and thermal Enthalpies -1189.636661 Eh
Sum of electronic and thermal Free Energies -1189.719447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8683 -3.5830 3.3261 5.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7539 -125.1456 -139.0885 9.3490 -2.3014 -1.7745

Report data Creative Commons License
This HTML file Creative Commons License