GENERAL INFO

Title: 000299419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30F6N4O
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: -1595.28062534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4026 -6.3070 -2.2384 7.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5741 -174.5816 -175.4610 13.6966 10.5666 0.4994

JOB |

Energies

Energy Value Units
SCF Done: -1595.28065140 Eh
Zero-point correction 0.478581 Eh
Thermal correction to Energy 0.508076 Eh
Thermal correction to Enthalpy 0.509021 Eh
Thermal correction to Gibbs Free Energy 0.415561 Eh
Sum of electronic and zero-point Energies -1594.802071 Eh
Sum of electronic and thermal Energies -1594.772575 Eh
Sum of electronic and thermal Enthalpies -1594.771631 Eh
Sum of electronic and thermal Free Energies -1594.865090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0703 -7.5073 -0.0346 7.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7314 -185.0484 -176.2656 2.4745 2.3922 -1.5892

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