GENERAL INFO

Title: 000279886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8F3N3O3
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: -1188.21863967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4809 -3.3456 0.5029 4.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8666 -138.0638 -126.5632 8.7255 -3.0894 -0.4362

JOB |

Energies

Energy Value Units
SCF Done: -1188.21864047 Eh
Zero-point correction 0.197004 Eh
Thermal correction to Energy 0.214571 Eh
Thermal correction to Enthalpy 0.215515 Eh
Thermal correction to Gibbs Free Energy 0.148839 Eh
Sum of electronic and zero-point Energies -1188.021637 Eh
Sum of electronic and thermal Energies -1188.004069 Eh
Sum of electronic and thermal Enthalpies -1188.003125 Eh
Sum of electronic and thermal Free Energies -1188.069802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4693 -3.3766 -0.3519 4.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7017 -137.8583 -126.6714 -9.5075 -2.8194 0.7190

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