GENERAL INFO

Title: FCa-trans-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/349
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: -2464.20889831 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8280 -22.7186 2.2352 22.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.7721 -533.5428 -410.1932 -1.8036 -10.5346 29.9598

JOB |

Energies

Energy Value Units
SCF Done: -2464.20889831 Eh
Zero-point correction 0.990697 Eh
Thermal correction to Energy 1.050354 Eh
Thermal correction to Enthalpy 1.051298 Eh
Thermal correction to Gibbs Free Energy 0.893637 Eh
Sum of electronic and zero-point Energies -2463.218201 Eh
Sum of electronic and thermal Energies -2463.158544 Eh
Sum of electronic and thermal Enthalpies -2463.157600 Eh
Sum of electronic and thermal Free Energies -2463.315262 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7296 -24.3119 0.5202 24.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.0866 -542.6497 -424.7444 -1.1121 -21.5045 28.9702

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