GENERAL INFO

Title: 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478325
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C17H17O2Na
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 333.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -969.067515892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8403 5.8153 -3.4453 7.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9034 -77.0696 -115.6881 -6.0724 3.7189 -17.6138

JOB |

Energies

Energy Value Units
SCF Done: -969.067515892 Eh
Zero-point correction 0.297105 Eh
Thermal correction to Energy 0.321119 Eh
Thermal correction to Enthalpy 0.322174 Eh
Thermal correction to Gibbs Free Energy 0.236668 Eh
Sum of electronic and zero-point Energies -968.770411 Eh
Sum of electronic and thermal Energies -968.746397 Eh
Sum of electronic and thermal Enthalpies -968.745342 Eh
Sum of electronic and thermal Free Energies -968.830848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8403 5.8153 -3.4453 7.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9035 -77.0696 -115.6881 -6.0724 3.7189 -17.6138

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