GENERAL INFO

Title: 000275060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12F2O4
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: -735.579068142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2433 -0.1980 0.4800 1.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0537 -73.3266 -70.1485 2.8197 -1.6069 2.6043

JOB |

Energies

Energy Value Units
SCF Done: -735.579062961 Eh
Zero-point correction 0.188003 Eh
Thermal correction to Energy 0.201530 Eh
Thermal correction to Enthalpy 0.202474 Eh
Thermal correction to Gibbs Free Energy 0.147105 Eh
Sum of electronic and zero-point Energies -735.391060 Eh
Sum of electronic and thermal Energies -735.377533 Eh
Sum of electronic and thermal Enthalpies -735.376589 Eh
Sum of electronic and thermal Free Energies -735.431957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2267 -0.4851 -0.2739 1.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0044 -74.7827 -68.8077 -3.3294 0.3278 0.9340

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