GENERAL INFO

Title: /vacuum/complexes imidazolauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 7 Au 1 N 2 P 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -705.006712677 Eh
Zero-point correction 0.102205 Eh
Thermal correction to Energy 0.110910 Eh
Thermal correction to Enthalpy 0.111854 Eh
Thermal correction to Gibbs Free Energy 0.065075 Eh
Sum of electronic and zero-point Energies -704.904508 Eh
Sum of electronic and thermal Energies -704.895803 Eh
Sum of electronic and thermal Enthalpies -704.894859 Eh
Sum of electronic and thermal Free Energies -704.941637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6081 -1.2336 -0.0023 2.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.0777 -53.9590 -65.9205 -4.8145 -0.0017 0.0005

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