GENERAL INFO

Title: /vacuum/complexes pme3aucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 9 Au 1 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -689.805065230 Eh
Zero-point correction 0.123182 Eh
Thermal correction to Energy 0.134313 Eh
Thermal correction to Enthalpy 0.135258 Eh
Thermal correction to Gibbs Free Energy 0.084923 Eh
Sum of electronic and zero-point Energies -689.681884 Eh
Sum of electronic and thermal Energies -689.670752 Eh
Sum of electronic and thermal Enthalpies -689.669808 Eh
Sum of electronic and thermal Free Energies -689.720142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0964 0.0005 -0.0019 12.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2185 -65.7059 -65.7090 0.0002 0.0061 -0.0002

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