GENERAL INFO

Title: /vacuum/complexes iauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Au 1 I 1 P 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -490.432748327 Eh
Zero-point correction 0.028379 Eh
Thermal correction to Energy 0.034353 Eh
Thermal correction to Enthalpy 0.035298 Eh
Thermal correction to Gibbs Free Energy -0.004609 Eh
Sum of electronic and zero-point Energies -490.404369 Eh
Sum of electronic and thermal Energies -490.398395 Eh
Sum of electronic and thermal Enthalpies -490.397451 Eh
Sum of electronic and thermal Free Energies -490.437357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0010 8.0371 8.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5022 -59.5011 -45.0992 0.0000 0.0000 0.0031

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