GENERAL INFO

Title: L1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478438
Program: Gaussian 16 ES64L-G16RevC.01
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: -1135.58725370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2000 -3.3003 1.8649 9.0338

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9729 -113.0631 -120.1312 -23.5388 15.5382 -9.3025

JOB |

Energies

Energy Value Units
SCF Done: -1135.58725370 Eh
Zero-point correction 0.309225 Eh
Thermal correction to Energy 0.336155 Eh
Thermal correction to Enthalpy 0.337210 Eh
Thermal correction to Gibbs Free Energy 0.246647 Eh
Sum of electronic and zero-point Energies -1135.278028 Eh
Sum of electronic and thermal Energies -1135.251098 Eh
Sum of electronic and thermal Enthalpies -1135.250043 Eh
Sum of electronic and thermal Free Energies -1135.340607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2000 -3.3003 1.8649 9.0338

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9730 -113.0631 -120.1312 -23.5388 15.5382 -9.3025

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