GENERAL INFO

Title: L2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478440
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C19H18NO5Na
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: -1325.76871767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9722 -0.5010 3.8641 7.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2106 -137.5975 -140.7200 -17.4630 0.6576 4.7736

JOB |

Energies

Energy Value Units
SCF Done: -1325.76871767 Eh
Zero-point correction 0.345208 Eh
Thermal correction to Energy 0.373192 Eh
Thermal correction to Enthalpy 0.374247 Eh
Thermal correction to Gibbs Free Energy 0.283730 Eh
Sum of electronic and zero-point Energies -1325.423510 Eh
Sum of electronic and thermal Energies -1325.395526 Eh
Sum of electronic and thermal Enthalpies -1325.394471 Eh
Sum of electronic and thermal Free Energies -1325.484988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9722 -0.5010 3.8641 7.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2106 -137.5975 -140.7200 -17.4630 0.6576 4.7736

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