GENERAL INFO

Title: Int3b-trans-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/375
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 75 H 92 Al 2 Cl 1 N 2 O 10
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: -3793.31495751 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 -24.1026 3.1874 24.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-613.9500 -738.2788 -599.9726 6.1609 -7.8655 30.9607

JOB |

Energies

Energy Value Units
SCF Done: -3793.31495752 Eh
Zero-point correction 1.493926 Eh
Thermal correction to Energy 1.584060 Eh
Thermal correction to Enthalpy 1.585004 Eh
Thermal correction to Gibbs Free Energy 1.364830 Eh
Sum of electronic and zero-point Energies -3791.821032 Eh
Sum of electronic and thermal Energies -3791.730897 Eh
Sum of electronic and thermal Enthalpies -3791.729953 Eh
Sum of electronic and thermal Free Energies -3791.950127 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4115 -23.6351 4.0896 24.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-592.3801 -744.1007 -600.3871 -18.1583 -9.1709 43.6997

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