GENERAL INFO

Title: ICp-a-cis-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/335
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: -3793.34603925 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5959 -34.8856 4.6920 36.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-650.1441 -883.3963 -599.4057 94.2501 -14.3257 46.6714

JOB |

Energies

Energy Value Units
SCF Done: -3793.34603925 Eh
Zero-point correction 1.492666 Eh
Thermal correction to Energy 1.583873 Eh
Thermal correction to Enthalpy 1.584817 Eh
Thermal correction to Gibbs Free Energy 1.361103 Eh
Sum of electronic and zero-point Energies -3791.853373 Eh
Sum of electronic and thermal Energies -3791.762166 Eh
Sum of electronic and thermal Enthalpies -3791.761222 Eh
Sum of electronic and thermal Free Energies -3791.984936 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8652 -34.4683 4.7114 36.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-652.7776 -877.9362 -601.7844 100.1122 -18.2773 47.0035

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