GENERAL INFO

Title: 000173681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 F 3 N 6 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: -1430.18673913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9671 1.7779 0.7038 4.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8524 -173.6846 -149.2886 4.0024 -2.0548 7.7505

JOB |

Energies

Energy Value Units
SCF Done: -1430.18665335 Eh
Zero-point correction 0.265263 Eh
Thermal correction to Energy 0.290950 Eh
Thermal correction to Enthalpy 0.291895 Eh
Thermal correction to Gibbs Free Energy 0.208665 Eh
Sum of electronic and zero-point Energies -1429.921390 Eh
Sum of electronic and thermal Energies -1429.895703 Eh
Sum of electronic and thermal Enthalpies -1429.894759 Eh
Sum of electronic and thermal Free Energies -1429.977988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1902 1.2196 0.5880 4.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0430 -176.0464 -146.9639 3.0053 0.1102 -2.2225

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