GENERAL INFO

Title: TS1b-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/300
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 37 H 46 Al 1 Cl 1 N 1 O 4
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: -1809.91471918 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7473 4.0232 -16.8074 18.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.4371 -309.2279 -376.4267 -5.9891 -41.9328 8.7484

JOB |

Energies

Energy Value Units
SCF Done: -1809.91471919 Eh
Zero-point correction 0.735833 Eh
Thermal correction to Energy 0.780681 Eh
Thermal correction to Enthalpy 0.781625 Eh
Thermal correction to Gibbs Free Energy 0.655191 Eh
Sum of electronic and zero-point Energies -1809.178886 Eh
Sum of electronic and thermal Energies -1809.134038 Eh
Sum of electronic and thermal Enthalpies -1809.133094 Eh
Sum of electronic and thermal Free Energies -1809.259528 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9304 3.5224 -17.7154 18.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.4670 -311.6330 -384.9237 -9.0995 -37.5757 7.0091

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