GENERAL INFO

Title: TS2_SM10
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87743
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H24AuNP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1232.15746120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2662 -3.1240 2.3082 3.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8513 -124.9508 -69.5657 -3.0122 11.5694 -11.1043

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Energies

Energy Value Units
SCF Done: -1232.15376229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1647 -2.4550 -4.3300 5.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3903 -127.5166 -78.2169 -1.1255 5.3252 -6.3200

JOB |

Energies

Energy Value Units
SCF Done: -1232.15376229 Eh
Zero-point correction 0.374945 Eh
Thermal correction to Energy 0.399030 Eh
Thermal correction to Enthalpy 0.399974 Eh
Thermal correction to Gibbs Free Energy 0.317724 Eh
Sum of electronic and zero-point Energies -1231.778818 Eh
Sum of electronic and thermal Energies -1231.754732 Eh
Sum of electronic and thermal Enthalpies -1231.753788 Eh
Sum of electronic and thermal Free Energies -1231.836038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1647 -2.4550 -4.3300 5.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3904 -127.5166 -78.2169 -1.1255 5.3252 -6.3200

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