GENERAL INFO

Title: 000157063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 F 1
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: -791.364063183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3335 -1.4832 0.0000 1.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4223 -96.4308 -116.5670 0.2678 0.0002 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -791.364062986 Eh
Zero-point correction 0.229370 Eh
Thermal correction to Energy 0.242594 Eh
Thermal correction to Enthalpy 0.243539 Eh
Thermal correction to Gibbs Free Energy 0.189724 Eh
Sum of electronic and zero-point Energies -791.134693 Eh
Sum of electronic and thermal Energies -791.121469 Eh
Sum of electronic and thermal Enthalpies -791.120524 Eh
Sum of electronic and thermal Free Energies -791.174339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3340 1.4831 0.0000 1.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4263 -96.3131 -116.5670 -0.2686 -0.0002 0.0005

Report data Creative Commons License
This HTML file Creative Commons License