GENERAL INFO

Title: B-TSInt3b-4b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C61H60F12AuNO2P
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

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: -4241.18953982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3711 33.7673 26.3764 42.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.6169 -159.2887 -255.9527 5.3897 -2.0982 139.9879

JOB |

Energies

Energy Value Units
SCF Done: -4241.18953982 Eh
Zero-point correction 1.058946 Eh
Thermal correction to Energy 1.135724 Eh
Thermal correction to Enthalpy 1.136668 Eh
Thermal correction to Gibbs Free Energy 0.943294 Eh
Sum of electronic and zero-point Energies -4240.130593 Eh
Sum of electronic and thermal Energies -4240.053816 Eh
Sum of electronic and thermal Enthalpies -4240.052872 Eh
Sum of electronic and thermal Free Energies -4240.246245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3711 33.7673 26.3764 42.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.6170 -159.2887 -255.9528 5.3898 -2.0981 139.9879

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