GENERAL INFO

Title: 000274969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8F3N3O4
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: -1339.52831991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5628 -1.4095 0.0003 5.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4395 -162.4802 -142.8040 -14.9743 -0.0007 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1339.52832212 Eh
Zero-point correction 0.214716 Eh
Thermal correction to Energy 0.234788 Eh
Thermal correction to Enthalpy 0.235732 Eh
Thermal correction to Gibbs Free Energy 0.163529 Eh
Sum of electronic and zero-point Energies -1339.313606 Eh
Sum of electronic and thermal Energies -1339.293534 Eh
Sum of electronic and thermal Enthalpies -1339.292590 Eh
Sum of electronic and thermal Free Energies -1339.364794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5724 1.3711 -0.0003 5.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8019 -162.6719 -142.8040 15.1964 0.0000 0.0020

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