GENERAL INFO

Title: Int3a-cis-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/333
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: -3793.33092036 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3299 -23.8422 0.5456 23.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-627.7645 -731.1527 -600.6574 28.5305 -7.7356 7.5361

JOB |

Energies

Energy Value Units
SCF Done: -3793.33092036 Eh
Zero-point correction 1.494579 Eh
Thermal correction to Energy 1.584788 Eh
Thermal correction to Enthalpy 1.585732 Eh
Thermal correction to Gibbs Free Energy 1.366880 Eh
Sum of electronic and zero-point Energies -3791.836342 Eh
Sum of electronic and thermal Energies -3791.746132 Eh
Sum of electronic and thermal Enthalpies -3791.745188 Eh
Sum of electronic and thermal Free Energies -3791.964040 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1437 -24.9663 -0.7032 25.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-608.0679 -743.0272 -616.0658 11.8408 -11.9343 11.2287

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