GENERAL INFO

Title: 000284023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11F6N3
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: -1035.50328599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8773 -1.2881 0.1462 3.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9809 -97.1488 -88.6913 -1.7427 -9.9660 -2.2561

JOB |

Energies

Energy Value Units
SCF Done: -1035.50328094 Eh
Zero-point correction 0.191092 Eh
Thermal correction to Energy 0.208164 Eh
Thermal correction to Enthalpy 0.209108 Eh
Thermal correction to Gibbs Free Energy 0.145338 Eh
Sum of electronic and zero-point Energies -1035.312189 Eh
Sum of electronic and thermal Energies -1035.295117 Eh
Sum of electronic and thermal Enthalpies -1035.294173 Eh
Sum of electronic and thermal Free Energies -1035.357943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9282 -1.1556 0.2187 3.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3791 -97.7333 -88.0468 -2.6208 -9.5637 -1.7904

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