GENERAL INFO

Title: 000261387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8F2N2O2
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: -920.544708097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1328 3.0425 2.4315 4.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5734 -102.2335 -104.5726 20.8135 -1.7655 -1.8127

JOB |

Energies

Energy Value Units
SCF Done: -920.544698184 Eh
Zero-point correction 0.179306 Eh
Thermal correction to Energy 0.193866 Eh
Thermal correction to Enthalpy 0.194810 Eh
Thermal correction to Gibbs Free Energy 0.136519 Eh
Sum of electronic and zero-point Energies -920.365392 Eh
Sum of electronic and thermal Energies -920.350832 Eh
Sum of electronic and thermal Enthalpies -920.349888 Eh
Sum of electronic and thermal Free Energies -920.408179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2455 2.7508 -2.6238 4.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1140 -100.1785 -104.9209 -20.3380 -0.3999 1.7743

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