GENERAL INFO

Title: Int_U_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216156
Program: Gaussian 16 ES64L-G16RevC.01
Author: Laconsay, Croix
Formula: C18H21AuP
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1176.06187035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1327 -1.7374 0.0061 2.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9216 -111.7936 -126.6908 9.3226 0.0919 -0.0526

JOB |

Energies

Energy Value Units
SCF Done: -1176.06187035 Eh
Zero-point correction 0.337722 Eh
Thermal correction to Energy 0.358600 Eh
Thermal correction to Enthalpy 0.359544 Eh
Thermal correction to Gibbs Free Energy 0.284173 Eh
Sum of electronic and zero-point Energies -1175.724149 Eh
Sum of electronic and thermal Energies -1175.703271 Eh
Sum of electronic and thermal Enthalpies -1175.702326 Eh
Sum of electronic and thermal Free Energies -1175.777698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1327 -1.7374 0.0061 2.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9218 -111.7937 -126.6908 9.3225 0.0919 -0.0526

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