GENERAL INFO

Title: 000287032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9F7N2O4
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: -1570.23108157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2412 -0.4401 3.1057 3.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1008 -153.9828 -148.6830 -0.4252 12.8612 -9.2157

JOB |

Energies

Energy Value Units
SCF Done: -1570.23108721 Eh
Zero-point correction 0.211472 Eh
Thermal correction to Energy 0.235405 Eh
Thermal correction to Enthalpy 0.236349 Eh
Thermal correction to Gibbs Free Energy 0.154315 Eh
Sum of electronic and zero-point Energies -1570.019615 Eh
Sum of electronic and thermal Energies -1569.995682 Eh
Sum of electronic and thermal Enthalpies -1569.994738 Eh
Sum of electronic and thermal Free Energies -1570.076772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4155 -0.0463 3.0050 3.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0251 -157.1029 -143.6128 4.4042 -13.9528 5.6719

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