GENERAL INFO

Title: L2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478329
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1164.10531700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3356 1.0384 1.2460 4.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8410 -135.8682 -144.1658 -13.9408 -9.8839 0.3510

JOB |

Energies

Energy Value Units
SCF Done: -1164.10531700 Eh
Zero-point correction 0.357377 Eh
Thermal correction to Energy 0.383623 Eh
Thermal correction to Enthalpy 0.384678 Eh
Thermal correction to Gibbs Free Energy 0.296950 Eh
Sum of electronic and zero-point Energies -1163.747940 Eh
Sum of electronic and thermal Energies -1163.721694 Eh
Sum of electronic and thermal Enthalpies -1163.720639 Eh
Sum of electronic and thermal Free Energies -1163.808367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3356 1.0384 1.2460 4.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8410 -135.8682 -144.1658 -13.9408 -9.8839 0.3511

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