GENERAL INFO

Title: TS4a-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/554
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: -2652.73477951 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6647 -46.0033 11.9126 48.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-441.3288 -889.5292 -446.4242 -96.1703 25.4865 121.5439

JOB |

Energies

Energy Value Units
SCF Done: -2652.73477951 Eh
Zero-point correction 1.004505 Eh
Thermal correction to Energy 1.066338 Eh
Thermal correction to Enthalpy 1.067282 Eh
Thermal correction to Gibbs Free Energy 0.906545 Eh
Sum of electronic and zero-point Energies -2651.730274 Eh
Sum of electronic and thermal Energies -2651.668442 Eh
Sum of electronic and thermal Enthalpies -2651.667498 Eh
Sum of electronic and thermal Free Energies -2651.828235 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5492 -46.1505 12.3944 48.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.5551 -891.6628 -449.0083 -95.2343 26.0601 124.8765

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