GENERAL INFO

Title: 000087408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 F 3 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: -889.153910430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8033 5.2988 0.8462 7.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7536 -91.0127 -102.8555 -0.6003 -0.4556 1.7414

JOB |

Energies

Energy Value Units
SCF Done: -889.153918577 Eh
Zero-point correction 0.218047 Eh
Thermal correction to Energy 0.234378 Eh
Thermal correction to Enthalpy 0.235322 Eh
Thermal correction to Gibbs Free Energy 0.174039 Eh
Sum of electronic and zero-point Energies -888.935871 Eh
Sum of electronic and thermal Energies -888.919540 Eh
Sum of electronic and thermal Enthalpies -888.918596 Eh
Sum of electronic and thermal Free Energies -888.979880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8286 5.2678 -0.8657 7.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3582 -91.5360 -102.7560 0.6577 -0.3974 -1.9932

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