GENERAL INFO

Title: /vacuum/complexes brmno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Br 1 Mn 1 O 3
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: -343.351299511 Eh
Zero-point correction 0.011438 Eh
Thermal correction to Energy 0.016889 Eh
Thermal correction to Enthalpy 0.017833 Eh
Thermal correction to Gibbs Free Energy -0.019419 Eh
Sum of electronic and zero-point Energies -343.339861 Eh
Sum of electronic and thermal Energies -343.334411 Eh
Sum of electronic and thermal Enthalpies -343.333467 Eh
Sum of electronic and thermal Free Energies -343.370719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6206 0.0000 0.0000 0.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3819 -47.3202 -47.3193 0.0004 -0.0004 0.0000

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