GENERAL INFO

Title: 000162368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 5 F 25 O 1
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: -3104.73743875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0371 -1.4387 1.1925 3.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2505 -233.4058 -229.3425 8.7783 -12.4739 -3.5244

JOB |

Energies

Energy Value Units
SCF Done: -3104.73732513 Eh
Zero-point correction 0.202325 Eh
Thermal correction to Energy 0.243332 Eh
Thermal correction to Enthalpy 0.244277 Eh
Thermal correction to Gibbs Free Energy 0.127455 Eh
Sum of electronic and zero-point Energies -3104.535000 Eh
Sum of electronic and thermal Energies -3104.493993 Eh
Sum of electronic and thermal Enthalpies -3104.493049 Eh
Sum of electronic and thermal Free Energies -3104.609870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0347 -1.7420 -0.6834 3.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0885 -230.8475 -231.7346 -12.3162 -9.4595 4.1933

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