GENERAL INFO

Title: 000285380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11F
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: -448.829215723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4486 -2.0626 0.0228 2.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5375 -57.5611 -61.4282 -7.8457 -1.6143 -1.4595

JOB |

Energies

Energy Value Units
SCF Done: -448.829208679 Eh
Zero-point correction 0.173818 Eh
Thermal correction to Energy 0.183777 Eh
Thermal correction to Enthalpy 0.184721 Eh
Thermal correction to Gibbs Free Energy 0.136814 Eh
Sum of electronic and zero-point Energies -448.655391 Eh
Sum of electronic and thermal Energies -448.645432 Eh
Sum of electronic and thermal Enthalpies -448.644488 Eh
Sum of electronic and thermal Free Energies -448.692394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5448 2.0369 0.1015 2.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0389 -56.8794 -61.3715 -7.7761 0.9846 2.0039

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