GENERAL INFO

Title: Int3b2-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/542
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 49 H 62 Al 1 Cl 1 N 1 O 9
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: -2652.74135845 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5979 -44.9660 7.7956 47.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-456.1641 -871.5773 -420.8931 -117.9971 17.3426 70.2131

JOB |

Energies

Energy Value Units
SCF Done: -2652.74135845 Eh
Zero-point correction 1.003628 Eh
Thermal correction to Energy 1.065769 Eh
Thermal correction to Enthalpy 1.066714 Eh
Thermal correction to Gibbs Free Energy 0.906765 Eh
Sum of electronic and zero-point Energies -2651.737730 Eh
Sum of electronic and thermal Energies -2651.675589 Eh
Sum of electronic and thermal Enthalpies -2651.674645 Eh
Sum of electronic and thermal Free Energies -2651.834593 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9636 -43.2604 8.6585 45.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.9138 -842.9572 -425.2401 -85.1384 14.1728 71.9027

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