GENERAL INFO

Title: auph3-H2eta1_vacuum
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H3AuP
Calculation type: Geometry optimization Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -479.860654162 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5780 0.0076 -0.0081 2.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.6249 -35.2482 -35.2508 -0.0222 0.0259 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -479.860654162 Eh
Zero-point correction 0.039641 Eh
Thermal correction to Energy 0.044820 Eh
Thermal correction to Enthalpy 0.045764 Eh
Thermal correction to Gibbs Free Energy 0.010419 Eh
Sum of electronic and zero-point Energies -479.821014 Eh
Sum of electronic and thermal Energies -479.815834 Eh
Sum of electronic and thermal Enthalpies -479.814890 Eh
Sum of electronic and thermal Free Energies -479.850235 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5780 0.0076 -0.0081 2.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.6249 -35.2482 -35.2508 -0.0222 0.0259 0.0000

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