GENERAL INFO

Title: /vacuum/complexes brauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Br 1 Au 1 P 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -492.389978988 Eh
Zero-point correction 0.028659 Eh
Thermal correction to Energy 0.034488 Eh
Thermal correction to Enthalpy 0.035432 Eh
Thermal correction to Gibbs Free Energy -0.003469 Eh
Sum of electronic and zero-point Energies -492.361320 Eh
Sum of electronic and thermal Energies -492.355491 Eh
Sum of electronic and thermal Enthalpies -492.354547 Eh
Sum of electronic and thermal Free Energies -492.393448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3926 -0.0005 0.0004 8.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3520 -53.5234 -53.5246 0.0026 -0.0024 0.0001

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