GENERAL INFO

Title: 000181345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 F 12 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: -1730.30856132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5775 -0.4896 -3.4700 4.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8008 -140.6321 -132.6609 7.5300 9.2175 6.2148

JOB |

Energies

Energy Value Units
SCF Done: -1730.30863805 Eh
Zero-point correction 0.139428 Eh
Thermal correction to Energy 0.162743 Eh
Thermal correction to Enthalpy 0.163687 Eh
Thermal correction to Gibbs Free Energy 0.083288 Eh
Sum of electronic and zero-point Energies -1730.169210 Eh
Sum of electronic and thermal Energies -1730.145895 Eh
Sum of electronic and thermal Enthalpies -1730.144951 Eh
Sum of electronic and thermal Free Energies -1730.225350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2754 -0.4030 3.6865 4.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5844 -140.4372 -130.1428 -5.7982 8.1970 -6.7865

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