GENERAL INFO

Title: /vacuum/complexes bpinaucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 4 B 1 Cl 3 Au 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: -1770.58069398 Eh
Zero-point correction 0.073328 Eh
Thermal correction to Energy 0.085150 Eh
Thermal correction to Enthalpy 0.086095 Eh
Thermal correction to Gibbs Free Energy 0.031327 Eh
Sum of electronic and zero-point Energies -1770.507366 Eh
Sum of electronic and thermal Energies -1770.495544 Eh
Sum of electronic and thermal Enthalpies -1770.494599 Eh
Sum of electronic and thermal Free Energies -1770.549367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9423 0.0012 0.0000 9.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7237 -113.3758 -99.9444 -0.0009 0.0036 0.3388

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