GENERAL INFO

Title: 000137444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 F 1 O 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: -560.817255941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8261 -4.6654 -0.4459 5.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6326 -69.5118 -72.3655 -8.9445 -1.1963 0.6244

JOB |

Energies

Energy Value Units
SCF Done: -560.817294752 Eh
Zero-point correction 0.159481 Eh
Thermal correction to Energy 0.170791 Eh
Thermal correction to Enthalpy 0.171735 Eh
Thermal correction to Gibbs Free Energy 0.121021 Eh
Sum of electronic and zero-point Energies -560.657813 Eh
Sum of electronic and thermal Energies -560.646504 Eh
Sum of electronic and thermal Enthalpies -560.645560 Eh
Sum of electronic and thermal Free Energies -560.696274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7338 -4.7411 0.0225 5.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8144 -69.5663 -72.4733 8.4304 -0.0997 0.0324

Report data Creative Commons License
This HTML file Creative Commons License