GENERAL INFO

Title: Int2a3-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/445
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: -3793.34055012 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5307 -33.4883 13.1069 38.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-661.1483 -867.4157 -644.1490 113.0700 -59.6828 121.0585

JOB |

Energies

Energy Value Units
SCF Done: -3793.34055011 Eh
Zero-point correction 1.492073 Eh
Thermal correction to Energy 1.585091 Eh
Thermal correction to Enthalpy 1.586036 Eh
Thermal correction to Gibbs Free Energy 1.354459 Eh
Sum of electronic and zero-point Energies -3791.848478 Eh
Sum of electronic and thermal Energies -3791.755459 Eh
Sum of electronic and thermal Enthalpies -3791.754514 Eh
Sum of electronic and thermal Free Energies -3791.986091 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5434 -33.3464 14.8975 38.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-659.5688 -862.8816 -650.9901 107.4462 -62.6612 137.2085

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