GENERAL INFO

Title: 000104542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 F 2 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: -813.419227559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1678 -0.3152 1.6769 2.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3493 -96.5649 -93.3393 7.2742 13.8180 3.4839

JOB |

Energies

Energy Value Units
SCF Done: -813.419229381 Eh
Zero-point correction 0.197957 Eh
Thermal correction to Energy 0.212512 Eh
Thermal correction to Enthalpy 0.213456 Eh
Thermal correction to Gibbs Free Energy 0.155481 Eh
Sum of electronic and zero-point Energies -813.221272 Eh
Sum of electronic and thermal Energies -813.206718 Eh
Sum of electronic and thermal Enthalpies -813.205774 Eh
Sum of electronic and thermal Free Energies -813.263748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1507 0.9794 1.4109 2.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5384 -91.1141 -98.9874 14.8053 4.7319 1.0429

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