GENERAL INFO

Title: 000293382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16F3NO4
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: -1349.07963908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2416 5.2641 3.8629 6.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0819 -157.3723 -145.9040 0.7422 -11.6422 -2.4070

JOB |

Energies

Energy Value Units
SCF Done: -1349.07960214 Eh
Zero-point correction 0.309000 Eh
Thermal correction to Energy 0.332775 Eh
Thermal correction to Enthalpy 0.333719 Eh
Thermal correction to Gibbs Free Energy 0.250978 Eh
Sum of electronic and zero-point Energies -1348.770602 Eh
Sum of electronic and thermal Energies -1348.746828 Eh
Sum of electronic and thermal Enthalpies -1348.745883 Eh
Sum of electronic and thermal Free Energies -1348.828625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3442 -5.7289 3.3520 6.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8062 -156.0490 -146.6674 1.1964 11.3748 1.9643

Report data Creative Commons License
This HTML file Creative Commons License