GENERAL INFO

Title: /vacuum/complexes xeaucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Au 1 N 1 Xe 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: -244.165371119 Eh
Zero-point correction 0.008124 Eh
Thermal correction to Energy 0.013919 Eh
Thermal correction to Enthalpy 0.014863 Eh
Thermal correction to Gibbs Free Energy -0.023200 Eh
Sum of electronic and zero-point Energies -244.157248 Eh
Sum of electronic and thermal Energies -244.151452 Eh
Sum of electronic and thermal Enthalpies -244.150508 Eh
Sum of electronic and thermal Free Energies -244.188571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -8.9468 8.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1656 -54.1656 -74.9569 0.0000 0.0000 0.0000

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