GENERAL INFO

Title: /vacuum/complexes heaucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Au 1 He 1 N 1
Calculation type: Single point TS
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: -231.517342266 Eh
Zero-point correction 0.008765 Eh
Thermal correction to Energy 0.014041 Eh
Thermal correction to Enthalpy 0.014986 Eh
Thermal correction to Gibbs Free Energy -0.018497 Eh
Sum of electronic and zero-point Energies -231.508578 Eh
Sum of electronic and thermal Energies -231.503301 Eh
Sum of electronic and thermal Enthalpies -231.502357 Eh
Sum of electronic and thermal Free Energies -231.535839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 6.4623 6.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3192 -35.3192 -44.2662 0.0000 0.0000 0.0000

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