GENERAL INFO

Title: Int_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216158
Program: Gaussian 16 AS64L-G16RevC.01
Author: Laconsay, Croix
Formula: C18H21AuOP
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: -1251.37079221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5772 -0.6625 0.7550 1.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7968 -113.8079 -131.8740 -7.2980 1.5513 0.9694

JOB |

Energies

Energy Value Units
SCF Done: -1251.37079221 Eh
Zero-point correction 0.345176 Eh
Thermal correction to Energy 0.366776 Eh
Thermal correction to Enthalpy 0.367720 Eh
Thermal correction to Gibbs Free Energy 0.292862 Eh
Sum of electronic and zero-point Energies -1251.025616 Eh
Sum of electronic and thermal Energies -1251.004016 Eh
Sum of electronic and thermal Enthalpies -1251.003072 Eh
Sum of electronic and thermal Free Energies -1251.077930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5772 -0.6625 0.7549 1.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7968 -113.8080 -131.8740 -7.2980 1.5513 0.9694

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