GENERAL INFO

Title: 000011211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 F 13 O 2
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: -1830.61744133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3321 -0.0693 -0.3364 3.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7421 -144.0097 -144.3550 -2.7808 -3.3280 5.0713

JOB |

Energies

Energy Value Units
SCF Done: -1830.61745574 Eh
Zero-point correction 0.151013 Eh
Thermal correction to Energy 0.176338 Eh
Thermal correction to Enthalpy 0.177282 Eh
Thermal correction to Gibbs Free Energy 0.093686 Eh
Sum of electronic and zero-point Energies -1830.466443 Eh
Sum of electronic and thermal Energies -1830.441118 Eh
Sum of electronic and thermal Enthalpies -1830.440174 Eh
Sum of electronic and thermal Free Energies -1830.523770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3239 -0.0633 0.4101 3.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4231 -143.6367 -144.5801 3.9622 2.4680 5.1132

Report data Creative Commons License
This HTML file Creative Commons License