GENERAL INFO

Title: Int2_SM5_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88126
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H25AuP
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: -1254.19390962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1601 0.4413 6.4111 7.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9447 -132.0834 -63.8215 -2.9826 20.1761 -4.7914

JOB |

Energies

Energy Value Units
SCF Done: -1254.19390962 Eh
Zero-point correction 0.394519 Eh
Thermal correction to Energy 0.418994 Eh
Thermal correction to Enthalpy 0.419938 Eh
Thermal correction to Gibbs Free Energy 0.335127 Eh
Sum of electronic and zero-point Energies -1253.799391 Eh
Sum of electronic and thermal Energies -1253.774916 Eh
Sum of electronic and thermal Enthalpies -1253.773972 Eh
Sum of electronic and thermal Free Energies -1253.858783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1601 0.4413 6.4111 7.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9447 -132.0834 -63.8215 -2.9826 20.1761 -4.7914

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