GENERAL INFO

Title: 000189034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 F 10 O 3
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: -1755.69515941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -2.0902 0.0000 2.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4819 -157.8315 -156.4547 -0.0167 6.3041 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1755.69516311 Eh
Zero-point correction 0.116649 Eh
Thermal correction to Energy 0.140418 Eh
Thermal correction to Enthalpy 0.141362 Eh
Thermal correction to Gibbs Free Energy 0.060364 Eh
Sum of electronic and zero-point Energies -1755.578514 Eh
Sum of electronic and thermal Energies -1755.554745 Eh
Sum of electronic and thermal Enthalpies -1755.553801 Eh
Sum of electronic and thermal Free Energies -1755.634799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.0034 -2.0903 2.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9139 -157.0239 -157.9464 -6.0957 0.0008 0.0067

Report data Creative Commons License
This HTML file Creative Commons License