GENERAL INFO

Title: 000117012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 F 6 N 3 O 3
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: -1450.06704884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 0.0024 -3.3419 3.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5339 -148.5675 -135.2301 0.0009 0.0373 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1450.06705856 Eh
Zero-point correction 0.211200 Eh
Thermal correction to Energy 0.234282 Eh
Thermal correction to Enthalpy 0.235226 Eh
Thermal correction to Gibbs Free Energy 0.152445 Eh
Sum of electronic and zero-point Energies -1449.855859 Eh
Sum of electronic and thermal Energies -1449.832777 Eh
Sum of electronic and thermal Enthalpies -1449.831833 Eh
Sum of electronic and thermal Free Energies -1449.914614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 -0.0065 -3.3419 3.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5662 -148.5339 -134.5467 0.0000 -0.0069 0.0372

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