GENERAL INFO

Title: 000293580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8F6O4
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: -1360.59407290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7637 0.4706 1.7320 7.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1329 -114.2445 -130.7630 -1.6465 -5.3561 -5.0013

JOB |

Energies

Energy Value Units
SCF Done: -1360.59402111 Eh
Zero-point correction 0.186874 Eh
Thermal correction to Energy 0.207240 Eh
Thermal correction to Enthalpy 0.208184 Eh
Thermal correction to Gibbs Free Energy 0.135767 Eh
Sum of electronic and zero-point Energies -1360.407147 Eh
Sum of electronic and thermal Energies -1360.386781 Eh
Sum of electronic and thermal Enthalpies -1360.385837 Eh
Sum of electronic and thermal Free Energies -1360.458254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7506 0.2833 -1.8295 7.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5719 -113.4798 -132.1498 1.8974 4.6278 -3.0746

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