GENERAL INFO

Title: 000165242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103899
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: -710.352208194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4216 0.1442 0.1945 0.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8249 -77.6107 -67.2954 -0.7849 -0.1081 0.5484

JOB |

Energies

Energy Value Units
SCF Done: -710.352218041 Eh
Zero-point correction 0.176142 Eh
Thermal correction to Energy 0.189568 Eh
Thermal correction to Enthalpy 0.190512 Eh
Thermal correction to Gibbs Free Energy 0.135566 Eh
Sum of electronic and zero-point Energies -710.176076 Eh
Sum of electronic and thermal Energies -710.162650 Eh
Sum of electronic and thermal Enthalpies -710.161706 Eh
Sum of electronic and thermal Free Energies -710.216652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4094 -0.1485 0.2160 0.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9307 -77.5819 -67.3282 -0.8305 -0.2381 -0.0691

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