GENERAL INFO

Title: TS1a-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/287
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 37 H 46 Al 1 Br 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: -1808.12989145 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3441 3.5382 -20.3407 21.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.3709 -304.2365 -419.6317 -1.6521 -41.3812 14.6598

JOB |

Energies

Energy Value Units
SCF Done: -1808.12989145 Eh
Zero-point correction 0.735555 Eh
Thermal correction to Energy 0.779775 Eh
Thermal correction to Enthalpy 0.780719 Eh
Thermal correction to Gibbs Free Energy 0.656707 Eh
Sum of electronic and zero-point Energies -1807.394337 Eh
Sum of electronic and thermal Energies -1807.350117 Eh
Sum of electronic and thermal Enthalpies -1807.349173 Eh
Sum of electronic and thermal Free Energies -1807.473185 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2057 3.9894 -20.7846 21.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.9639 -303.9136 -423.7084 0.8163 -47.7242 18.6161

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