GENERAL INFO

Title: 000263592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5F3O
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: -872.136234306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0254 4.3770 0.0004 4.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9343 -99.9663 -95.4124 4.5338 0.0007 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -872.136235596 Eh
Zero-point correction 0.141308 Eh
Thermal correction to Energy 0.153855 Eh
Thermal correction to Enthalpy 0.154800 Eh
Thermal correction to Gibbs Free Energy 0.102180 Eh
Sum of electronic and zero-point Energies -871.994927 Eh
Sum of electronic and thermal Energies -871.982380 Eh
Sum of electronic and thermal Enthalpies -871.981436 Eh
Sum of electronic and thermal Free Energies -872.034056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0106 -4.3770 0.0004 4.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9644 -99.8705 -95.4124 4.6283 -0.0007 0.0003

Report data Creative Commons License
This HTML file Creative Commons License