GENERAL INFO

Title: 000145604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -609.072411655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3511 0.3079 -0.1680 4.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6058 -61.9971 -63.6245 0.0261 -0.0769 1.6954

JOB |

Energies

Energy Value Units
SCF Done: -609.072388536 Eh
Zero-point correction 0.153617 Eh
Thermal correction to Energy 0.161946 Eh
Thermal correction to Enthalpy 0.162891 Eh
Thermal correction to Gibbs Free Energy 0.120242 Eh
Sum of electronic and zero-point Energies -608.918771 Eh
Sum of electronic and thermal Energies -608.910442 Eh
Sum of electronic and thermal Enthalpies -608.909498 Eh
Sum of electronic and thermal Free Energies -608.952146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3520 -0.3313 -0.0755 4.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0411 -61.8502 -63.7525 -0.0282 -0.0890 -1.6179

Report data Creative Commons License
This HTML file Creative Commons License