GENERAL INFO

Title: TSB4biso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87687
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: -1305.15439559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6522 -7.4609 -3.1105 10.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1205 -144.2591 -63.2907 -16.7821 -27.0820 -11.5917

JOB |

Energies

Energy Value Units
SCF Done: -1305.15439385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6320 -7.4405 -3.1337 10.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1271 -144.1900 -63.4451 -16.7576 -27.0201 -11.5676

JOB |

Energies

Energy Value Units
SCF Done: -1305.15439385 Eh
Zero-point correction 0.352148 Eh
Thermal correction to Energy 0.375213 Eh
Thermal correction to Enthalpy 0.376158 Eh
Thermal correction to Gibbs Free Energy 0.297502 Eh
Sum of electronic and zero-point Energies -1304.802246 Eh
Sum of electronic and thermal Energies -1304.779180 Eh
Sum of electronic and thermal Enthalpies -1304.778236 Eh
Sum of electronic and thermal Free Energies -1304.856892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6320 -7.4405 -3.1337 10.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1270 -144.1900 -63.4451 -16.7576 -27.0201 -11.5677

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