GENERAL INFO

Title: 000137186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 F 3 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: -722.304453398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1359 1.5579 0.2472 3.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6730 -69.8557 -74.3931 -4.4549 0.6457 -0.9379

JOB |

Energies

Energy Value Units
SCF Done: -722.304449867 Eh
Zero-point correction 0.160889 Eh
Thermal correction to Energy 0.172435 Eh
Thermal correction to Enthalpy 0.173379 Eh
Thermal correction to Gibbs Free Energy 0.122929 Eh
Sum of electronic and zero-point Energies -722.143561 Eh
Sum of electronic and thermal Energies -722.132015 Eh
Sum of electronic and thermal Enthalpies -722.131071 Eh
Sum of electronic and thermal Free Energies -722.181521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1178 1.3919 -0.8156 3.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5978 -69.6475 -74.3631 4.2700 -1.1251 -0.9735

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