GENERAL INFO

Title: 000207920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 5 N 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: -903.119531852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6681 0.8351 1.9700 5.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8571 -89.0344 -86.6495 1.2626 -1.1589 -0.5349

JOB |

Energies

Energy Value Units
SCF Done: -903.119578861 Eh
Zero-point correction 0.202315 Eh
Thermal correction to Energy 0.217013 Eh
Thermal correction to Enthalpy 0.217957 Eh
Thermal correction to Gibbs Free Energy 0.159321 Eh
Sum of electronic and zero-point Energies -902.917264 Eh
Sum of electronic and thermal Energies -902.902566 Eh
Sum of electronic and thermal Enthalpies -902.901622 Eh
Sum of electronic and thermal Free Energies -902.960258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9574 0.9597 -0.9339 5.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8828 -87.8075 -87.4682 1.1685 -1.4855 -0.9905

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