GENERAL INFO

Title: /vacuum/complexes brcro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Br 1 Cr 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -326.244576976 Eh
Zero-point correction 0.010928 Eh
Thermal correction to Energy 0.016558 Eh
Thermal correction to Enthalpy 0.017502 Eh
Thermal correction to Gibbs Free Energy -0.020266 Eh
Sum of electronic and zero-point Energies -326.233649 Eh
Sum of electronic and thermal Energies -326.228019 Eh
Sum of electronic and thermal Enthalpies -326.227075 Eh
Sum of electronic and thermal Free Energies -326.264843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3987 -0.0005 0.0002 2.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5365 -56.4567 -56.4559 0.0005 0.0001 0.0002

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