GENERAL INFO

Title: 000057916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 F 6 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: -1402.71707417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1504 0.7527 -1.8512 8.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0654 -129.6969 -156.2729 -0.1245 -2.6176 0.9913

JOB |

Energies

Energy Value Units
SCF Done: -1402.71708301 Eh
Zero-point correction 0.239097 Eh
Thermal correction to Energy 0.260569 Eh
Thermal correction to Enthalpy 0.261513 Eh
Thermal correction to Gibbs Free Energy 0.186988 Eh
Sum of electronic and zero-point Energies -1402.477986 Eh
Sum of electronic and thermal Energies -1402.456514 Eh
Sum of electronic and thermal Enthalpies -1402.455570 Eh
Sum of electronic and thermal Free Energies -1402.530095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5464 3.4515 1.2455 8.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9027 -132.9305 -154.3053 2.4724 -4.3171 -6.6570

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