GENERAL INFO

Title: /vacuum/metal_frag aucnb3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Au 1 N 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -228.605601783 Eh
Zero-point correction 0.007491 Eh
Thermal correction to Energy 0.010988 Eh
Thermal correction to Enthalpy 0.011932 Eh
Thermal correction to Gibbs Free Energy -0.017982 Eh
Sum of electronic and zero-point Energies -228.598111 Eh
Sum of electronic and thermal Energies -228.594614 Eh
Sum of electronic and thermal Enthalpies -228.593669 Eh
Sum of electronic and thermal Free Energies -228.623583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 6.0313 6.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1324 -34.1324 -43.1549 0.0000 0.0000 0.0000

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