GENERAL INFO

Title: /vacuum/complexes bpinzrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 13 B 1 O 5 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: -646.647464652 Eh
Zero-point correction 0.193543 Eh
Thermal correction to Energy 0.210315 Eh
Thermal correction to Enthalpy 0.211259 Eh
Thermal correction to Gibbs Free Energy 0.142872 Eh
Sum of electronic and zero-point Energies -646.453922 Eh
Sum of electronic and thermal Energies -646.437149 Eh
Sum of electronic and thermal Enthalpies -646.436205 Eh
Sum of electronic and thermal Free Energies -646.504592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4912 -0.0721 0.0997 0.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4538 -87.7241 -82.4296 0.0650 -0.0847 -0.2476

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