GENERAL INFO

Title: Int2b3-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/476
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: -3793.34236605 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5251 -29.0556 12.6498 34.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-659.6438 -782.3695 -635.1976 90.0053 -49.1821 101.9241

JOB |

Energies

Energy Value Units
SCF Done: -3793.34236606 Eh
Zero-point correction 1.493452 Eh
Thermal correction to Energy 1.585479 Eh
Thermal correction to Enthalpy 1.586423 Eh
Thermal correction to Gibbs Free Energy 1.360787 Eh
Sum of electronic and zero-point Energies -3791.848914 Eh
Sum of electronic and thermal Energies -3791.756887 Eh
Sum of electronic and thermal Enthalpies -3791.755943 Eh
Sum of electronic and thermal Free Energies -3791.981579 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1116 -34.4887 12.4232 38.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-648.4810 -873.9609 -623.7049 100.7349 -50.4117 120.5608

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