GENERAL INFO

Title: 000241547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146415
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: -558.891289814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9044 -0.8848 0.5829 4.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4217 -52.0331 -65.8827 5.7562 -6.9487 3.2556

JOB |

Energies

Energy Value Units
SCF Done: -558.891227421 Eh
Zero-point correction 0.146523 Eh
Thermal correction to Energy 0.155613 Eh
Thermal correction to Enthalpy 0.156557 Eh
Thermal correction to Gibbs Free Energy 0.113051 Eh
Sum of electronic and zero-point Energies -558.744704 Eh
Sum of electronic and thermal Energies -558.735615 Eh
Sum of electronic and thermal Enthalpies -558.734670 Eh
Sum of electronic and thermal Free Energies -558.778176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8788 0.4547 -1.0560 4.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2258 -52.7920 -60.0498 7.9184 3.2464 -2.8909

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