GENERAL INFO

Title: A-Int1c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59880
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: -2826.44487863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8494 31.5984 37.5672 49.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.2285 -146.3858 -17.7829 -42.6652 -58.0481 234.0499

JOB |

Energies

Energy Value Units
SCF Done: -2826.44487863 Eh
Zero-point correction 1.212956 Eh
Thermal correction to Energy 1.278386 Eh
Thermal correction to Enthalpy 1.279330 Eh
Thermal correction to Gibbs Free Energy 1.111767 Eh
Sum of electronic and zero-point Energies -2825.231923 Eh
Sum of electronic and thermal Energies -2825.166493 Eh
Sum of electronic and thermal Enthalpies -2825.165548 Eh
Sum of electronic and thermal Free Energies -2825.333112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8494 31.5984 37.5672 49.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.2284 -146.3852 -17.7825 -42.6650 -58.0483 234.0504

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