GENERAL INFO

Title: 000177817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 F 4 O 2
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: -860.907014434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8824 -1.1332 0.5927 3.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7385 -82.8137 -82.2070 6.3237 1.6285 4.0484

JOB |

Energies

Energy Value Units
SCF Done: -860.907052575 Eh
Zero-point correction 0.192807 Eh
Thermal correction to Energy 0.208681 Eh
Thermal correction to Enthalpy 0.209625 Eh
Thermal correction to Gibbs Free Energy 0.150456 Eh
Sum of electronic and zero-point Energies -860.714246 Eh
Sum of electronic and thermal Energies -860.698372 Eh
Sum of electronic and thermal Enthalpies -860.697428 Eh
Sum of electronic and thermal Free Energies -860.756597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8689 1.0234 0.8160 3.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9412 -81.5524 -83.3260 6.3473 -0.7652 -4.1240

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