GENERAL INFO

Title: E3-chair
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88178
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H18AuNO2P
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

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: -1074.11553672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2474 -0.4127 2.3969 4.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7116 -101.0439 -33.1483 -2.4322 -13.0146 -3.2925

JOB |

Energies

Energy Value Units
SCF Done: -1074.11553672 Eh
Zero-point correction 0.272968 Eh
Thermal correction to Energy 0.290935 Eh
Thermal correction to Enthalpy 0.291879 Eh
Thermal correction to Gibbs Free Energy 0.225035 Eh
Sum of electronic and zero-point Energies -1073.842569 Eh
Sum of electronic and thermal Energies -1073.824602 Eh
Sum of electronic and thermal Enthalpies -1073.823658 Eh
Sum of electronic and thermal Free Energies -1073.890502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2474 -0.4127 2.3969 4.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7116 -101.0439 -33.1483 -2.4322 -13.0146 -3.2925

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