GENERAL INFO

Title: 000195917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 F 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: -876.668390847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4129 3.0737 -1.3564 3.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1387 -97.3288 -110.8484 0.9401 -2.5503 5.1638

JOB |

Energies

Energy Value Units
SCF Done: -876.668352001 Eh
Zero-point correction 0.214449 Eh
Thermal correction to Energy 0.229552 Eh
Thermal correction to Enthalpy 0.230496 Eh
Thermal correction to Gibbs Free Energy 0.170370 Eh
Sum of electronic and zero-point Energies -876.453903 Eh
Sum of electronic and thermal Energies -876.438800 Eh
Sum of electronic and thermal Enthalpies -876.437856 Eh
Sum of electronic and thermal Free Energies -876.497982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4503 -3.2743 -0.7309 3.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0425 -98.9315 -108.2251 1.3594 1.5395 -6.8585

Report data Creative Commons License
This HTML file Creative Commons License