GENERAL INFO

Title: 000170049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102591
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: -710.342416567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5308 0.9766 2.2660 5.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7410 -70.8287 -69.7601 9.8546 -3.5355 -2.5276

JOB |

Energies

Energy Value Units
SCF Done: -710.342474473 Eh
Zero-point correction 0.174994 Eh
Thermal correction to Energy 0.188764 Eh
Thermal correction to Enthalpy 0.189709 Eh
Thermal correction to Gibbs Free Energy 0.134131 Eh
Sum of electronic and zero-point Energies -710.167480 Eh
Sum of electronic and thermal Energies -710.153710 Eh
Sum of electronic and thermal Enthalpies -710.152766 Eh
Sum of electronic and thermal Free Energies -710.208343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5296 0.6099 -2.3932 5.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7641 -69.3930 -71.4249 -10.3090 -2.2979 2.6620

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