GENERAL INFO

Title: /Dimer/Al_Me_I/Poly/Product Product
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1179
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 67 H 80 Al 2 I 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: -3477.83610537 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.2004 -10.3203 -20.9304 33.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-684.7347 -561.3183 -685.6955 61.7991 120.0289 -57.3226

JOB |

Energies

Energy Value Units
SCF Done: -3477.83610538 Eh
Zero-point correction 1.321727 Eh
Thermal correction to Energy 1.403799 Eh
Thermal correction to Enthalpy 1.404743 Eh
Thermal correction to Gibbs Free Energy 1.201035 Eh
Sum of electronic and zero-point Energies -3476.514379 Eh
Sum of electronic and thermal Energies -3476.432307 Eh
Sum of electronic and thermal Enthalpies -3476.431363 Eh
Sum of electronic and thermal Free Energies -3476.635070 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.8304 -10.4177 -22.2586 34.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-682.6658 -560.4098 -700.3864 60.8887 121.1270 -60.0090

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