GENERAL INFO

Title: 000195556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 3 O 9
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: -1592.23984769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2513 -0.2572 -1.8863 3.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9658 -165.4439 -174.1224 25.9177 -6.6109 -5.2472

JOB |

Energies

Energy Value Units
SCF Done: -1592.23972150 Eh
Zero-point correction 0.279452 Eh
Thermal correction to Energy 0.304317 Eh
Thermal correction to Enthalpy 0.305262 Eh
Thermal correction to Gibbs Free Energy 0.222566 Eh
Sum of electronic and zero-point Energies -1591.960270 Eh
Sum of electronic and thermal Energies -1591.935404 Eh
Sum of electronic and thermal Enthalpies -1591.934460 Eh
Sum of electronic and thermal Free Energies -1592.017156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2345 -0.4478 1.8799 3.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3621 -166.3265 -172.6613 -25.0852 -9.4173 6.6636

Report data Creative Commons License
This HTML file Creative Commons License