GENERAL INFO

Title: A-Int2c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C55H80AuNO2P
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -2826.45832761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5178 33.9840 33.3318 47.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.3945 -108.4805 -80.8058 -9.8275 -23.5355 220.1024

JOB |

Energies

Energy Value Units
SCF Done: -2826.45832761 Eh
Zero-point correction 1.215049 Eh
Thermal correction to Energy 1.279005 Eh
Thermal correction to Enthalpy 1.279949 Eh
Thermal correction to Gibbs Free Energy 1.116043 Eh
Sum of electronic and zero-point Energies -2825.243279 Eh
Sum of electronic and thermal Energies -2825.179323 Eh
Sum of electronic and thermal Enthalpies -2825.178379 Eh
Sum of electronic and thermal Free Energies -2825.342285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5178 33.9841 33.3318 47.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.3946 -108.4798 -80.8061 -9.8277 -23.5356 220.1024

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