GENERAL INFO

Title: 000297137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11FO5
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: -710.364638163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0987 -3.9815 -2.3086 4.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3760 -68.1426 -68.4518 5.3750 4.7363 0.4981

JOB |

Energies

Energy Value Units
SCF Done: -710.364643954 Eh
Zero-point correction 0.178351 Eh
Thermal correction to Energy 0.190563 Eh
Thermal correction to Enthalpy 0.191507 Eh
Thermal correction to Gibbs Free Energy 0.141044 Eh
Sum of electronic and zero-point Energies -710.186293 Eh
Sum of electronic and thermal Energies -710.174081 Eh
Sum of electronic and thermal Enthalpies -710.173137 Eh
Sum of electronic and thermal Free Energies -710.223600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0928 -3.9416 -2.3762 4.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4327 -67.8622 -68.4902 5.7573 4.9006 0.4822

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