GENERAL INFO

Title: /vacuum/metal_frag auph3b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Au 1 P 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -478.672096396 Eh
Zero-point correction 0.028158 Eh
Thermal correction to Energy 0.031824 Eh
Thermal correction to Enthalpy 0.032769 Eh
Thermal correction to Gibbs Free Energy 0.000449 Eh
Sum of electronic and zero-point Energies -478.643939 Eh
Sum of electronic and thermal Energies -478.640272 Eh
Sum of electronic and thermal Enthalpies -478.639328 Eh
Sum of electronic and thermal Free Energies -478.671648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -4.0760 0.0000 4.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9287 -16.1486 -32.9284 -0.0004 0.0000 0.0000

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