GENERAL INFO

Title: 000087274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 7 F 21 O 2
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: -2820.12379483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9891 0.9491 -3.0546 3.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5534 -221.5613 -218.9030 -5.7882 17.6199 -5.6059

JOB |

Energies

Energy Value Units
SCF Done: -2820.12374417 Eh
Zero-point correction 0.222752 Eh
Thermal correction to Energy 0.261824 Eh
Thermal correction to Enthalpy 0.262768 Eh
Thermal correction to Gibbs Free Energy 0.146426 Eh
Sum of electronic and zero-point Energies -2819.900992 Eh
Sum of electronic and thermal Energies -2819.861920 Eh
Sum of electronic and thermal Enthalpies -2819.860976 Eh
Sum of electronic and thermal Free Energies -2819.977318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8612 1.7566 2.7643 3.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9701 -217.2568 -221.2782 11.1444 15.6572 6.9601

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