GENERAL INFO

Title: /Gold TS_rotationAB
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 36 H 46 Au 1 N 2 O 2
Calculation type: Geometry optimization TS
Method(s): RB97D - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -1793.92433668 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9138 1.3167 -2.0784 6.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6455 -210.1756 -236.9562 16.5674 -8.1396 -15.2161

JOB |

Energies

Energy Value Units
SCF Done: -1793.92433668 Eh
Zero-point correction 0.729732 Eh
Thermal correction to Energy 0.772263 Eh
Thermal correction to Enthalpy 0.773207 Eh
Thermal correction to Gibbs Free Energy 0.655185 Eh
Sum of electronic and zero-point Energies -1793.194604 Eh
Sum of electronic and thermal Energies -1793.152074 Eh
Sum of electronic and thermal Enthalpies -1793.151129 Eh
Sum of electronic and thermal Free Energies -1793.269152 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9607 1.2956 -1.9662 6.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9569 -210.5811 -237.1181 16.4586 -7.0618 -14.7387

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