GENERAL INFO

Title: /vacuum/complexes brzrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Br 1 O 3 Zr 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -406.109122562 Eh
Zero-point correction 0.125088 Eh
Thermal correction to Energy 0.139788 Eh
Thermal correction to Enthalpy 0.140732 Eh
Thermal correction to Gibbs Free Energy 0.076324 Eh
Sum of electronic and zero-point Energies -405.984034 Eh
Sum of electronic and thermal Energies -405.969335 Eh
Sum of electronic and thermal Enthalpies -405.968391 Eh
Sum of electronic and thermal Free Energies -406.032799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5976 -0.0075 -0.0053 4.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5290 -67.7091 -67.7511 -0.0138 -0.0309 -0.0009

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