GENERAL INFO

Title: LO-int2a1-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/523
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 38 H 46 Al 1 Cl 1 N 1 O 6
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: -1998.47148795 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7249 -50.6865 9.3904 52.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.2539 -859.5034 -345.8444 -113.7836 22.7797 98.6231

JOB |

Energies

Energy Value Units
SCF Done: -1998.47148795 Eh
Zero-point correction 0.751512 Eh
Thermal correction to Energy 0.798810 Eh
Thermal correction to Enthalpy 0.799754 Eh
Thermal correction to Gibbs Free Energy 0.670493 Eh
Sum of electronic and zero-point Energies -1997.719975 Eh
Sum of electronic and thermal Energies -1997.672678 Eh
Sum of electronic and thermal Enthalpies -1997.671734 Eh
Sum of electronic and thermal Free Energies -1997.800995 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5299 -49.8510 10.6639 52.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.4723 -847.8328 -347.1947 -111.6792 24.9336 110.9739

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