GENERAL INFO

Title: Int_U_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216157
Program: Gaussian 16 AS64L-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: -1176.06789237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7129 -0.7927 0.0001 1.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2548 -114.2913 -127.4311 4.4514 -0.0013 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1176.06789237 Eh
Zero-point correction 0.338694 Eh
Thermal correction to Energy 0.359715 Eh
Thermal correction to Enthalpy 0.360660 Eh
Thermal correction to Gibbs Free Energy 0.285306 Eh
Sum of electronic and zero-point Energies -1175.729198 Eh
Sum of electronic and thermal Energies -1175.708177 Eh
Sum of electronic and thermal Enthalpies -1175.707233 Eh
Sum of electronic and thermal Free Energies -1175.782586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7129 -0.7927 0.0001 1.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2546 -114.2915 -127.4311 4.4514 -0.0013 0.0017

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