GENERAL INFO

Title: E2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88200
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: -1074.11986889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1191 -1.6307 6.7532 10.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4340 -102.4536 -14.0201 0.1655 30.7981 1.7722

JOB |

Energies

Energy Value Units
SCF Done: -1074.11986889 Eh
Zero-point correction 0.271455 Eh
Thermal correction to Energy 0.290688 Eh
Thermal correction to Enthalpy 0.291633 Eh
Thermal correction to Gibbs Free Energy 0.220920 Eh
Sum of electronic and zero-point Energies -1073.848414 Eh
Sum of electronic and thermal Energies -1073.829180 Eh
Sum of electronic and thermal Enthalpies -1073.828236 Eh
Sum of electronic and thermal Free Energies -1073.898949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1191 -1.6306 6.7533 10.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4340 -102.4536 -14.0200 0.1655 30.7981 1.7722

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