GENERAL INFO

Title: TSB2biso_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87699
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22AuNO2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -1305.15692292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3795 -4.4021 -3.9637 11.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8837 -141.2878 -92.7178 -2.3436 3.9183 -7.2076

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Energies

Energy Value Units
SCF Done: -1305.14281305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2760 -2.5130 -7.7509 8.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9359 -141.5859 -105.8132 5.8859 -21.0969 -1.6712

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Energies

Energy Value Units
SCF Done: -1305.14281305 Eh
Zero-point correction 0.349221 Eh
Thermal correction to Energy 0.373434 Eh
Thermal correction to Enthalpy 0.374378 Eh
Thermal correction to Gibbs Free Energy 0.292421 Eh
Sum of electronic and zero-point Energies -1304.793592 Eh
Sum of electronic and thermal Energies -1304.769379 Eh
Sum of electronic and thermal Enthalpies -1304.768435 Eh
Sum of electronic and thermal Free Energies -1304.850392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2760 -2.5130 -7.7509 8.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9360 -141.5859 -105.8132 5.8859 -21.0968 -1.6711

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