GENERAL INFO

Title: 000276502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8F6O3
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: -1399.56073492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2573 -4.3832 -4.1570 6.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3088 -137.2262 -139.0403 -12.0391 -23.0461 -0.8704

JOB |

Energies

Energy Value Units
SCF Done: -1399.56064682 Eh
Zero-point correction 0.200373 Eh
Thermal correction to Energy 0.221680 Eh
Thermal correction to Enthalpy 0.222624 Eh
Thermal correction to Gibbs Free Energy 0.146019 Eh
Sum of electronic and zero-point Energies -1399.360274 Eh
Sum of electronic and thermal Energies -1399.338967 Eh
Sum of electronic and thermal Enthalpies -1399.338023 Eh
Sum of electronic and thermal Free Energies -1399.414628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4259 6.1387 -0.4546 6.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3511 -143.8162 -136.4144 31.2698 4.0234 0.6008

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