GENERAL INFO

Title: 000067743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 10 O 4
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: -1526.36991689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.8091 0.0025 0.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0255 -114.1005 -113.1097 0.0006 0.1920 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1526.36991741 Eh
Zero-point correction 0.071109 Eh
Thermal correction to Energy 0.091136 Eh
Thermal correction to Enthalpy 0.092080 Eh
Thermal correction to Gibbs Free Energy 0.016301 Eh
Sum of electronic and zero-point Energies -1526.298809 Eh
Sum of electronic and thermal Energies -1526.278781 Eh
Sum of electronic and thermal Enthalpies -1526.277837 Eh
Sum of electronic and thermal Free Energies -1526.353616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.8091 0.0002 0.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0278 -114.1470 -113.1073 -0.0001 0.1925 0.0000

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