GENERAL INFO

Title: L1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478334
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C14H18NO5Na
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: -1135.54171333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2633 -8.0385 -2.9483 8.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2979 -61.0463 -110.9375 7.5501 0.5797 28.0866

JOB |

Energies

Energy Value Units
SCF Done: -1135.54171333 Eh
Zero-point correction 0.310551 Eh
Thermal correction to Energy 0.337161 Eh
Thermal correction to Enthalpy 0.338216 Eh
Thermal correction to Gibbs Free Energy 0.249144 Eh
Sum of electronic and zero-point Energies -1135.231162 Eh
Sum of electronic and thermal Energies -1135.204552 Eh
Sum of electronic and thermal Enthalpies -1135.203497 Eh
Sum of electronic and thermal Free Energies -1135.292569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2633 -8.0385 -2.9483 8.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2979 -61.0463 -110.9375 7.5501 0.5797 28.0866

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