GENERAL INFO

Title: TSB2b_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87698
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: -1305.14606374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8865 1.1180 5.2052 8.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1330 -137.1358 -71.8581 9.8685 26.8558 -3.4442

JOB |

Energies

Energy Value Units
SCF Done: -1305.14590237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0697 1.1993 5.5730 8.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9744 -137.0875 -70.4778 10.2028 24.9089 -3.6703

JOB |

Energies

Energy Value Units
SCF Done: -1305.14590237 Eh
Zero-point correction 0.348964 Eh
Thermal correction to Energy 0.373192 Eh
Thermal correction to Enthalpy 0.374136 Eh
Thermal correction to Gibbs Free Energy 0.291815 Eh
Sum of electronic and zero-point Energies -1304.796939 Eh
Sum of electronic and thermal Energies -1304.772711 Eh
Sum of electronic and thermal Enthalpies -1304.771767 Eh
Sum of electronic and thermal Free Energies -1304.854088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0697 1.1993 5.5730 8.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9744 -137.0875 -70.4778 10.2028 24.9090 -3.6703

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