GENERAL INFO

Title: 000012677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 6 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: -1362.01058952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3672 -6.1470 -2.0527 6.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3653 -117.2069 -129.5688 1.7755 -3.1118 2.3535

JOB |

Energies

Energy Value Units
SCF Done: -1362.01062243 Eh
Zero-point correction 0.221991 Eh
Thermal correction to Energy 0.244902 Eh
Thermal correction to Enthalpy 0.245846 Eh
Thermal correction to Gibbs Free Energy 0.167414 Eh
Sum of electronic and zero-point Energies -1361.788631 Eh
Sum of electronic and thermal Energies -1361.765721 Eh
Sum of electronic and thermal Enthalpies -1361.764777 Eh
Sum of electronic and thermal Free Energies -1361.843208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9445 4.7837 -2.3295 6.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4833 -114.8155 -130.1423 -5.2947 -0.5381 -2.5239

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