GENERAL INFO

Title: TS4b-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/543
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 Structure
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2652.71469286 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7340 -45.3114 7.7227 47.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-456.9845 -877.8527 -420.5434 -120.3131 17.3267 70.4612

JOB |

Energies

Energy Value Units
SCF Done: -2652.71469286 Eh
Zero-point correction 1.005584 Eh
Thermal correction to Energy 1.066651 Eh
Thermal correction to Enthalpy 1.067595 Eh
Thermal correction to Gibbs Free Energy 0.910000 Eh
Sum of electronic and zero-point Energies -2651.709109 Eh
Sum of electronic and thermal Energies -2651.648042 Eh
Sum of electronic and thermal Enthalpies -2651.647098 Eh
Sum of electronic and thermal Free Energies -2651.804693 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1179 -45.3424 7.2921 48.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-460.8426 -875.0272 -421.1696 -124.2455 17.5151 63.6930

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