GENERAL INFO

Title: /vacuum/complexes bpinticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 4 B 1 Cl 3 O 2 Ti 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: -1693.13153668 Eh
Zero-point correction 0.074266 Eh
Thermal correction to Energy 0.084924 Eh
Thermal correction to Enthalpy 0.085869 Eh
Thermal correction to Gibbs Free Energy 0.034360 Eh
Sum of electronic and zero-point Energies -1693.057270 Eh
Sum of electronic and thermal Energies -1693.046612 Eh
Sum of electronic and thermal Enthalpies -1693.045668 Eh
Sum of electronic and thermal Free Energies -1693.097177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5761 -0.0025 -0.0005 3.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1137 -90.7741 -85.8838 0.3539 -0.3388 -0.2532

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