GENERAL INFO

Title: /vacuum/complexes bpinhgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 4 B 1 I 2 Hg 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -430.573891591 Eh
Zero-point correction 0.070338 Eh
Thermal correction to Energy 0.080474 Eh
Thermal correction to Enthalpy 0.081418 Eh
Thermal correction to Gibbs Free Energy 0.026474 Eh
Sum of electronic and zero-point Energies -430.503554 Eh
Sum of electronic and thermal Energies -430.493418 Eh
Sum of electronic and thermal Enthalpies -430.492473 Eh
Sum of electronic and thermal Free Energies -430.547418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6917 -0.0369 -0.0002 8.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9879 -129.6208 -105.5240 0.0665 -0.0005 -0.2424

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