GENERAL INFO

Title: 000144934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -798.404426079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9543 5.4362 -0.2768 5.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5560 -83.9153 -89.8701 -7.4264 -0.5772 -0.3707

JOB |

Energies

Energy Value Units
SCF Done: -798.404429810 Eh
Zero-point correction 0.170821 Eh
Thermal correction to Energy 0.185190 Eh
Thermal correction to Enthalpy 0.186134 Eh
Thermal correction to Gibbs Free Energy 0.126639 Eh
Sum of electronic and zero-point Energies -798.233609 Eh
Sum of electronic and thermal Energies -798.219240 Eh
Sum of electronic and thermal Enthalpies -798.218295 Eh
Sum of electronic and thermal Free Energies -798.277791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0333 5.4138 -0.0709 5.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1550 -83.5355 -89.8336 -7.9813 -0.6302 0.1015

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