GENERAL INFO

Title: 000297557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18HF13O
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: -2057.47511130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8848 -0.8321 -0.6113 2.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9931 -187.6358 -179.4451 -8.7690 -1.9044 -4.1403

JOB |

Energies

Energy Value Units
SCF Done: -2057.47506793 Eh
Zero-point correction 0.152335 Eh
Thermal correction to Energy 0.180154 Eh
Thermal correction to Enthalpy 0.181098 Eh
Thermal correction to Gibbs Free Energy 0.091718 Eh
Sum of electronic and zero-point Energies -2057.322733 Eh
Sum of electronic and thermal Energies -2057.294914 Eh
Sum of electronic and thermal Enthalpies -2057.293970 Eh
Sum of electronic and thermal Free Energies -2057.383350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8927 1.0095 -0.1291 2.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8048 -189.4171 -177.7604 -8.5641 -2.4458 -0.9745

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