GENERAL INFO

Title: 000145603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 F 9 N 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: -1487.54797929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9563 3.4660 2.5165 5.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1323 -135.6765 -133.5193 5.1013 2.2677 1.7045

JOB |

Energies

Energy Value Units
SCF Done: -1487.54798222 Eh
Zero-point correction 0.234144 Eh
Thermal correction to Energy 0.255456 Eh
Thermal correction to Enthalpy 0.256400 Eh
Thermal correction to Gibbs Free Energy 0.183979 Eh
Sum of electronic and zero-point Energies -1487.313839 Eh
Sum of electronic and thermal Energies -1487.292526 Eh
Sum of electronic and thermal Enthalpies -1487.291582 Eh
Sum of electronic and thermal Free Energies -1487.364004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6212 -3.8023 2.5358 5.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7861 -134.7871 -133.4644 5.3696 -2.1759 -1.9941

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