GENERAL INFO

Title: Int3a-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/495
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: -3793.32546535 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9089 -25.1085 4.1237 26.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-640.1340 -758.9253 -580.8698 56.3894 -34.1041 32.9505

JOB |

Energies

Energy Value Units
SCF Done: -3793.32546535 Eh
Zero-point correction 1.495988 Eh
Thermal correction to Energy 1.587229 Eh
Thermal correction to Enthalpy 1.588173 Eh
Thermal correction to Gibbs Free Energy 1.365059 Eh
Sum of electronic and zero-point Energies -3791.829477 Eh
Sum of electronic and thermal Energies -3791.738237 Eh
Sum of electronic and thermal Enthalpies -3791.737292 Eh
Sum of electronic and thermal Free Energies -3791.960406 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6784 -25.0363 4.5727 26.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-639.8860 -756.7662 -585.4779 54.2827 -34.0643 35.9538

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