GENERAL INFO

Title: /vacuum/complexes bpinaucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 B 1 Au 1 N 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: -482.759284321 Eh
Zero-point correction 0.076787 Eh
Thermal correction to Energy 0.085522 Eh
Thermal correction to Enthalpy 0.086466 Eh
Thermal correction to Gibbs Free Energy 0.040310 Eh
Sum of electronic and zero-point Energies -482.682497 Eh
Sum of electronic and thermal Energies -482.673762 Eh
Sum of electronic and thermal Enthalpies -482.672818 Eh
Sum of electronic and thermal Free Energies -482.718975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5155 0.0001 -0.0004 9.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1702 -73.7358 -67.4299 -0.0008 -0.0088 0.5683

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