GENERAL INFO

Title: R_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216152
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: -1251.30285482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4253 1.9118 -3.0345 3.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6482 -116.5054 -143.8905 -6.4353 1.0185 -5.5440

JOB |

Energies

Energy Value Units
SCF Done: -1251.30285482 Eh
Zero-point correction 0.341791 Eh
Thermal correction to Energy 0.365169 Eh
Thermal correction to Enthalpy 0.366113 Eh
Thermal correction to Gibbs Free Energy 0.285181 Eh
Sum of electronic and zero-point Energies -1250.961064 Eh
Sum of electronic and thermal Energies -1250.937686 Eh
Sum of electronic and thermal Enthalpies -1250.936742 Eh
Sum of electronic and thermal Free Energies -1251.017674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4253 1.9118 -3.0345 3.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6482 -116.5055 -143.8905 -6.4353 1.0185 -5.5440

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