GENERAL INFO

Title: TSE2_SM15
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87649
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H21AuN2OP
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: -1284.03105606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5930 6.0586 1.7005 9.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0498 -129.6968 -42.0428 9.4101 -17.1763 -3.1918

JOB |

Energies

Energy Value Units
SCF Done: -1284.02947989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4070 6.0355 -1.3609 9.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4452 -132.2715 -47.0352 9.8337 -16.7506 -0.1651

JOB |

Energies

Energy Value Units
SCF Done: -1284.02947989 Eh
Zero-point correction 0.336795 Eh
Thermal correction to Energy 0.360858 Eh
Thermal correction to Enthalpy 0.361802 Eh
Thermal correction to Gibbs Free Energy 0.277972 Eh
Sum of electronic and zero-point Energies -1283.692685 Eh
Sum of electronic and thermal Energies -1283.668622 Eh
Sum of electronic and thermal Enthalpies -1283.667678 Eh
Sum of electronic and thermal Free Energies -1283.751508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4069 6.0355 -1.3609 9.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4451 -132.2714 -47.0351 9.8337 -16.7506 -0.1651

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