GENERAL INFO

Title: 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478431
Program: Gaussian 16 ES64L-G16RevC.01
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

JOB |

Energies

Energy Value Units
SCF Done: -969.104585649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5216 5.8223 -4.0113 7.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2273 -71.2298 -110.6525 -1.9450 5.7064 -20.4805

JOB |

Energies

Energy Value Units
SCF Done: -969.104585649 Eh
Zero-point correction 0.296615 Eh
Thermal correction to Energy 0.320649 Eh
Thermal correction to Enthalpy 0.321705 Eh
Thermal correction to Gibbs Free Energy 0.237539 Eh
Sum of electronic and zero-point Energies -968.807971 Eh
Sum of electronic and thermal Energies -968.783936 Eh
Sum of electronic and thermal Enthalpies -968.782881 Eh
Sum of electronic and thermal Free Energies -968.867046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5216 5.8223 -4.0113 7.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2272 -71.2298 -110.6525 -1.9450 5.7064 -20.4805

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