GENERAL INFO

Title: 000055936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 3 N 3 O 1
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: -884.601002287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5424 5.3294 -1.2062 5.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2642 -76.7927 -94.0568 -9.2173 7.4790 -0.6117

JOB |

Energies

Energy Value Units
SCF Done: -884.600995822 Eh
Zero-point correction 0.145426 Eh
Thermal correction to Energy 0.157874 Eh
Thermal correction to Enthalpy 0.158818 Eh
Thermal correction to Gibbs Free Energy 0.105925 Eh
Sum of electronic and zero-point Energies -884.455569 Eh
Sum of electronic and thermal Energies -884.443122 Eh
Sum of electronic and thermal Enthalpies -884.442178 Eh
Sum of electronic and thermal Free Energies -884.495071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5945 -5.3119 -1.2153 5.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8658 -77.7887 -93.7309 -10.2796 -7.3066 0.7065

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