GENERAL INFO

Title: Int2a3-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/458
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: -3793.34122967 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2323 -32.4990 13.7766 38.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-675.0978 -850.5293 -642.5996 111.1279 -60.6064 129.1482

JOB |

Energies

Energy Value Units
SCF Done: -3793.34122967 Eh
Zero-point correction 1.491325 Eh
Thermal correction to Energy 1.581900 Eh
Thermal correction to Enthalpy 1.582844 Eh
Thermal correction to Gibbs Free Energy 1.359336 Eh
Sum of electronic and zero-point Energies -3791.849905 Eh
Sum of electronic and thermal Energies -3791.759330 Eh
Sum of electronic and thermal Enthalpies -3791.758385 Eh
Sum of electronic and thermal Free Energies -3791.981894 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3525 -33.0589 12.6829 38.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-675.8755 -856.8373 -641.3813 116.8838 -61.2402 116.4288

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