GENERAL INFO

Title: Int3b-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/439
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: Single point Structure
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -3793.33374985 Eh
Zero-point correction 1.494667 Eh
Thermal correction to Energy 1.584811 Eh
Thermal correction to Enthalpy 1.585756 Eh
Thermal correction to Gibbs Free Energy 1.364797 Eh
Sum of electronic and zero-point Energies -3791.839083 Eh
Sum of electronic and thermal Energies -3791.748938 Eh
Sum of electronic and thermal Enthalpies -3791.747994 Eh
Sum of electronic and thermal Free Energies -3791.968953 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0257 -30.8110 10.9913 32.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-599.1103 -788.0746 -676.8343 39.2210 -22.6459 82.2295

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