GENERAL INFO

Title: 000261379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169232
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: -920.554309707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6165 -4.1052 1.3651 4.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0304 -109.3579 -105.6048 20.0034 -0.9073 -1.5175

JOB |

Energies

Energy Value Units
SCF Done: -920.554316368 Eh
Zero-point correction 0.179498 Eh
Thermal correction to Energy 0.194026 Eh
Thermal correction to Enthalpy 0.194970 Eh
Thermal correction to Gibbs Free Energy 0.136828 Eh
Sum of electronic and zero-point Energies -920.374819 Eh
Sum of electronic and thermal Energies -920.360290 Eh
Sum of electronic and thermal Enthalpies -920.359346 Eh
Sum of electronic and thermal Free Energies -920.417488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8634 3.9481 -1.5065 4.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6108 -106.5871 -105.6070 -20.6133 1.5180 -1.3563

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