GENERAL INFO

Title: 000275625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13F3
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: -801.768268864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6322 -0.1684 -0.1003 5.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9215 -85.3245 -96.7214 -0.3715 -0.3726 2.0104

JOB |

Energies

Energy Value Units
SCF Done: -801.768270819 Eh
Zero-point correction 0.226471 Eh
Thermal correction to Energy 0.239750 Eh
Thermal correction to Enthalpy 0.240694 Eh
Thermal correction to Gibbs Free Energy 0.185897 Eh
Sum of electronic and zero-point Energies -801.541800 Eh
Sum of electronic and thermal Energies -801.528521 Eh
Sum of electronic and thermal Enthalpies -801.527577 Eh
Sum of electronic and thermal Free Energies -801.582374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6327 0.1605 -0.0775 5.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3224 -85.2825 -96.7544 -0.2416 0.3337 -1.9091

Report data Creative Commons License
This HTML file Creative Commons License