GENERAL INFO

Title: P_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216155
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: -1251.36840052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9783 -1.9307 0.5328 2.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4386 -113.7657 -132.4835 -1.6030 1.7712 1.4280

JOB |

Energies

Energy Value Units
SCF Done: -1251.36840052 Eh
Zero-point correction 0.344815 Eh
Thermal correction to Energy 0.366387 Eh
Thermal correction to Enthalpy 0.367331 Eh
Thermal correction to Gibbs Free Energy 0.292414 Eh
Sum of electronic and zero-point Energies -1251.023586 Eh
Sum of electronic and thermal Energies -1251.002014 Eh
Sum of electronic and thermal Enthalpies -1251.001070 Eh
Sum of electronic and thermal Free Energies -1251.075986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9783 -1.9307 0.5328 2.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4387 -113.7658 -132.4835 -1.6031 1.7712 1.4280

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