GENERAL INFO

Title: FCb-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/475
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 48 H 62 Al 1 Cl 1 N 1 O 7
Calculation type: Geometry optimization Structure
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2464.19085162 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9950 -26.9094 9.9045 28.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.4514 -545.1570 -448.1230 15.6754 -30.3066 55.2874

JOB |

Energies

Energy Value Units
SCF Done: -2464.19085162 Eh
Zero-point correction 0.990345 Eh
Thermal correction to Energy 1.047927 Eh
Thermal correction to Enthalpy 1.048872 Eh
Thermal correction to Gibbs Free Energy 0.899807 Eh
Sum of electronic and zero-point Energies -2463.200507 Eh
Sum of electronic and thermal Energies -2463.142924 Eh
Sum of electronic and thermal Enthalpies -2463.141980 Eh
Sum of electronic and thermal Free Energies -2463.291045 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7506 -25.6548 8.9737 27.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.6538 -529.0232 -450.3479 13.6743 -23.4418 46.6040

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