GENERAL INFO

Title: 000294094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10F6O2
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: -1325.64768936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2508 -1.7408 1.1133 4.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5500 -126.7974 -131.7800 -3.8904 -5.1373 10.9493

JOB |

Energies

Energy Value Units
SCF Done: -1325.64765948 Eh
Zero-point correction 0.219708 Eh
Thermal correction to Energy 0.239963 Eh
Thermal correction to Enthalpy 0.240907 Eh
Thermal correction to Gibbs Free Energy 0.169664 Eh
Sum of electronic and zero-point Energies -1325.427951 Eh
Sum of electronic and thermal Energies -1325.407697 Eh
Sum of electronic and thermal Enthalpies -1325.406753 Eh
Sum of electronic and thermal Free Energies -1325.477995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1051 2.2898 0.4983 4.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4314 -130.1046 -130.6630 -3.4608 6.2336 -10.1999

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