GENERAL INFO

Title: /vacuum/complexes brpdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Br 1 P 1 Pd 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -484.608508180 Eh
Zero-point correction 0.027236 Eh
Thermal correction to Energy 0.033155 Eh
Thermal correction to Enthalpy 0.034099 Eh
Thermal correction to Gibbs Free Energy -0.004607 Eh
Sum of electronic and zero-point Energies -484.581272 Eh
Sum of electronic and thermal Energies -484.575353 Eh
Sum of electronic and thermal Enthalpies -484.574409 Eh
Sum of electronic and thermal Free Energies -484.613115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4286 1.3844 2.5976 4.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4619 -59.1380 -63.2215 -4.0140 -7.5307 -3.0400

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