GENERAL INFO

Title: 000241546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9FO3
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: -558.899745202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3296 -0.5543 3.0820 3.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8840 -60.5172 -62.5104 5.4032 -7.9585 -2.8322

JOB |

Energies

Energy Value Units
SCF Done: -558.899743459 Eh
Zero-point correction 0.146589 Eh
Thermal correction to Energy 0.156444 Eh
Thermal correction to Enthalpy 0.157389 Eh
Thermal correction to Gibbs Free Energy 0.111575 Eh
Sum of electronic and zero-point Energies -558.753155 Eh
Sum of electronic and thermal Energies -558.743299 Eh
Sum of electronic and thermal Enthalpies -558.742355 Eh
Sum of electronic and thermal Free Energies -558.788168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4683 0.1881 -1.7805 3.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1407 -58.2945 -56.7830 -2.5087 4.0276 -6.0569

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