GENERAL INFO

Title: /vacuum/complexes nme3auph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -653.258430941 Eh
Zero-point correction 0.153201 Eh
Thermal correction to Energy 0.163175 Eh
Thermal correction to Enthalpy 0.164119 Eh
Thermal correction to Gibbs Free Energy 0.116102 Eh
Sum of electronic and zero-point Energies -653.105230 Eh
Sum of electronic and thermal Energies -653.095256 Eh
Sum of electronic and thermal Enthalpies -653.094311 Eh
Sum of electronic and thermal Free Energies -653.142329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7484 -0.0146 0.0104 0.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7074 -57.2873 -57.2938 -0.0218 0.0111 0.0005

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