GENERAL INFO

Title: FCa-cis-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/331
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 Minimum
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2464.21245326 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9963 -24.3141 -0.5523 24.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.5350 -542.0824 -418.2615 -7.6023 -13.2848 15.0886

JOB |

Energies

Energy Value Units
SCF Done: -2464.21245326 Eh
Zero-point correction 0.990357 Eh
Thermal correction to Energy 1.048319 Eh
Thermal correction to Enthalpy 1.049264 Eh
Thermal correction to Gibbs Free Energy 0.897178 Eh
Sum of electronic and zero-point Energies -2463.222096 Eh
Sum of electronic and thermal Energies -2463.164134 Eh
Sum of electronic and thermal Enthalpies -2463.163190 Eh
Sum of electronic and thermal Free Energies -2463.315275 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0632 -24.5276 -0.1996 24.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.1057 -548.3594 -418.8937 -5.4831 -15.2460 18.3787

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