GENERAL INFO

Title: Int2b3-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/441
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: -3793.34473193 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3136 -34.9470 12.7160 39.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-647.4879 -885.2876 -628.5555 103.1294 -52.3763 127.7286

JOB |

Energies

Energy Value Units
SCF Done: -3793.34473193 Eh
Zero-point correction 1.492896 Eh
Thermal correction to Energy 1.585241 Eh
Thermal correction to Enthalpy 1.586185 Eh
Thermal correction to Gibbs Free Energy 1.358605 Eh
Sum of electronic and zero-point Energies -3791.851836 Eh
Sum of electronic and thermal Energies -3791.759491 Eh
Sum of electronic and thermal Enthalpies -3791.758546 Eh
Sum of electronic and thermal Free Energies -3791.986127 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9786 -34.7492 13.2483 39.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-647.8514 -877.2774 -633.3828 100.3894 -50.8417 129.1399

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