GENERAL INFO

Title: Int4a-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/552
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 49 H 62 Al 1 Cl 1 N 1 O 9
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: -2652.73509536 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6141 -44.9024 13.2128 47.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-448.1279 -872.6766 -448.5501 -96.0702 29.2929 119.8560

JOB |

Energies

Energy Value Units
SCF Done: -2652.73509536 Eh
Zero-point correction 1.005335 Eh
Thermal correction to Energy 1.067446 Eh
Thermal correction to Enthalpy 1.068391 Eh
Thermal correction to Gibbs Free Energy 0.905609 Eh
Sum of electronic and zero-point Energies -2651.729760 Eh
Sum of electronic and thermal Energies -2651.667649 Eh
Sum of electronic and thermal Enthalpies -2651.666705 Eh
Sum of electronic and thermal Free Energies -2651.829487 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8073 -46.7865 11.9299 49.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-442.5077 -903.1389 -445.8211 -100.6752 26.5134 124.0625

Report data Creative Commons License
This HTML file Creative Commons License