GENERAL INFO

Title: /vacuum/complexes bryh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 Br 1 O 5 Y 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -433.547051761 Eh
Zero-point correction 0.123922 Eh
Thermal correction to Energy 0.141015 Eh
Thermal correction to Enthalpy 0.141959 Eh
Thermal correction to Gibbs Free Energy 0.077478 Eh
Sum of electronic and zero-point Energies -433.423130 Eh
Sum of electronic and thermal Energies -433.406037 Eh
Sum of electronic and thermal Enthalpies -433.405092 Eh
Sum of electronic and thermal Free Energies -433.469573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3616 0.8186 -0.1138 12.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4960 -24.6926 -24.7387 -0.9100 0.1368 0.0370

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