GENERAL INFO

Title: /vacuum/complexes bpinincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 4 B 1 Cl 2 In 1 O 2
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: -1176.41191247 Eh
Zero-point correction 0.072267 Eh
Thermal correction to Energy 0.082457 Eh
Thermal correction to Enthalpy 0.083401 Eh
Thermal correction to Gibbs Free Energy 0.030801 Eh
Sum of electronic and zero-point Energies -1176.339646 Eh
Sum of electronic and thermal Energies -1176.329455 Eh
Sum of electronic and thermal Enthalpies -1176.328511 Eh
Sum of electronic and thermal Free Energies -1176.381112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1404 -0.0399 -0.0021 7.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5459 -76.3143 -68.0950 -0.0047 0.0262 0.1331

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