GENERAL INFO

Title: Int3a-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/485
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: -3793.31915001 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3282 -23.4990 4.2831 24.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-648.8949 -735.4178 -600.5817 50.4706 -38.8068 33.6390

JOB |

Energies

Energy Value Units
SCF Done: -3793.31915001 Eh
Zero-point correction 1.493844 Eh
Thermal correction to Energy 1.583480 Eh
Thermal correction to Enthalpy 1.584424 Eh
Thermal correction to Gibbs Free Energy 1.368228 Eh
Sum of electronic and zero-point Energies -3791.825306 Eh
Sum of electronic and thermal Energies -3791.735670 Eh
Sum of electronic and thermal Enthalpies -3791.734726 Eh
Sum of electronic and thermal Free Energies -3791.950922 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3048 -24.0942 3.4494 25.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-647.6897 -744.8349 -598.4457 52.5916 -38.5746 31.2128

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