GENERAL INFO

Title: L2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478439
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C19H19NO5
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: -1164.13372565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5831 0.7590 1.3312 5.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3368 -130.3862 -142.1230 -17.4589 -8.1208 -0.7921

JOB |

Energies

Energy Value Units
SCF Done: -1164.13372565 Eh
Zero-point correction 0.355632 Eh
Thermal correction to Energy 0.382143 Eh
Thermal correction to Enthalpy 0.383198 Eh
Thermal correction to Gibbs Free Energy 0.295117 Eh
Sum of electronic and zero-point Energies -1163.778093 Eh
Sum of electronic and thermal Energies -1163.751583 Eh
Sum of electronic and thermal Enthalpies -1163.750528 Eh
Sum of electronic and thermal Free Energies -1163.838609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5831 0.7590 1.3312 5.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3368 -130.3862 -142.1230 -17.4589 -8.1208 -0.7921

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