GENERAL INFO

Title: 000127156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 F 1 O 5
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: -710.344244129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7911 -1.0276 -1.0257 5.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4438 -70.6843 -71.2005 -9.9494 4.2888 0.3782

JOB |

Energies

Energy Value Units
SCF Done: -710.344275431 Eh
Zero-point correction 0.175238 Eh
Thermal correction to Energy 0.189016 Eh
Thermal correction to Enthalpy 0.189960 Eh
Thermal correction to Gibbs Free Energy 0.133974 Eh
Sum of electronic and zero-point Energies -710.169037 Eh
Sum of electronic and thermal Energies -710.155260 Eh
Sum of electronic and thermal Enthalpies -710.154316 Eh
Sum of electronic and thermal Free Energies -710.210301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8480 1.0217 0.6332 5.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0163 -71.0094 -70.8609 9.2861 -5.7393 -0.1448

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