GENERAL INFO

Title: 000130830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 F 1 N 3 O 4
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: -1182.88444991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4053 2.2742 -1.8444 6.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8756 -147.6124 -139.4938 -29.5718 -1.1366 -0.5648

JOB |

Energies

Energy Value Units
SCF Done: -1182.88443143 Eh
Zero-point correction 0.304553 Eh
Thermal correction to Energy 0.326151 Eh
Thermal correction to Enthalpy 0.327095 Eh
Thermal correction to Gibbs Free Energy 0.252539 Eh
Sum of electronic and zero-point Energies -1182.579879 Eh
Sum of electronic and thermal Energies -1182.558280 Eh
Sum of electronic and thermal Enthalpies -1182.557336 Eh
Sum of electronic and thermal Free Energies -1182.631892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3704 2.2988 1.9175 6.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8750 -146.5172 -138.2283 29.7551 -4.4121 0.3286

Report data Creative Commons License
This HTML file Creative Commons License