GENERAL INFO

Title: 000126183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 F 3 N 2 O 4
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: -1209.33675949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7694 1.8944 -0.1741 5.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2735 -104.7602 -126.7899 -2.9654 0.3886 -1.1357

JOB |

Energies

Energy Value Units
SCF Done: -1209.33675290 Eh
Zero-point correction 0.206018 Eh
Thermal correction to Energy 0.224776 Eh
Thermal correction to Enthalpy 0.225720 Eh
Thermal correction to Gibbs Free Energy 0.156948 Eh
Sum of electronic and zero-point Energies -1209.130735 Eh
Sum of electronic and thermal Energies -1209.111977 Eh
Sum of electronic and thermal Enthalpies -1209.111033 Eh
Sum of electronic and thermal Free Energies -1209.179804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8145 1.7854 -0.0026 5.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4458 -104.6126 -126.8499 -1.4462 0.0378 0.0263

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