GENERAL INFO

Title: 000122305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92014
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: -710.338883553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4253 0.4122 -3.4077 3.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9520 -81.4432 -68.2565 10.5603 1.3182 -0.4702

JOB |

Energies

Energy Value Units
SCF Done: -710.338894748 Eh
Zero-point correction 0.174610 Eh
Thermal correction to Energy 0.188497 Eh
Thermal correction to Enthalpy 0.189441 Eh
Thermal correction to Gibbs Free Energy 0.133355 Eh
Sum of electronic and zero-point Energies -710.164285 Eh
Sum of electronic and thermal Energies -710.150398 Eh
Sum of electronic and thermal Enthalpies -710.149454 Eh
Sum of electronic and thermal Free Energies -710.205540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4213 0.1922 -3.4278 3.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4381 -79.6191 -68.6155 10.3005 0.9902 -1.7923

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