GENERAL INFO

Title: 000211894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125625
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: -920.604315581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0739 1.3777 -2.0873 2.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2568 -101.9411 -109.0406 -4.4892 -1.7422 -6.7603

JOB |

Energies

Energy Value Units
SCF Done: -920.604352794 Eh
Zero-point correction 0.179198 Eh
Thermal correction to Energy 0.194166 Eh
Thermal correction to Enthalpy 0.195111 Eh
Thermal correction to Gibbs Free Energy 0.134126 Eh
Sum of electronic and zero-point Energies -920.425155 Eh
Sum of electronic and thermal Energies -920.410186 Eh
Sum of electronic and thermal Enthalpies -920.409242 Eh
Sum of electronic and thermal Free Energies -920.470227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0510 1.5399 1.9716 2.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5045 -112.8272 -98.7071 2.9308 -3.5792 3.7947

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