GENERAL INFO

Title: 16a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337402
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C18H19N2O2Na
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1117.57786942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8787 -4.2447 0.4859 8.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5938 -128.0687 -130.1011 -18.5010 0.1836 11.2227

JOB |

Energies

Energy Value Units
SCF Done: -1117.57786942 Eh
Zero-point correction 0.339018 Eh
Thermal correction to Energy 0.359979 Eh
Thermal correction to Enthalpy 0.360923 Eh
Thermal correction to Gibbs Free Energy 0.288700 Eh
Sum of electronic and zero-point Energies -1117.238851 Eh
Sum of electronic and thermal Energies -1117.217890 Eh
Sum of electronic and thermal Enthalpies -1117.216946 Eh
Sum of electronic and thermal Free Energies -1117.289170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8787 -4.2447 0.4859 8.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5938 -128.0687 -130.1011 -18.5010 0.1836 11.2227

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