GENERAL INFO

Title: 1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114323
Program: Gaussian 16 AM64L-G16RevA.03
Author: Li, Yingzi
Formula: C15H25NO3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 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: -867.204653443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9829 -0.7721 5.9736 6.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1114 -104.0494 -119.8162 3.0081 -8.4306 -9.2698

JOB |

Energies

Energy Value Units
SCF Done: -867.204653443 Eh
Zero-point correction 0.389592 Eh
Thermal correction to Energy 0.409329 Eh
Thermal correction to Enthalpy 0.410273 Eh
Thermal correction to Gibbs Free Energy 0.343208 Eh
Sum of electronic and zero-point Energies -866.815062 Eh
Sum of electronic and thermal Energies -866.795324 Eh
Sum of electronic and thermal Enthalpies -866.794380 Eh
Sum of electronic and thermal Free Energies -866.861446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9829 -0.7721 5.9736 6.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1114 -104.0494 -119.8162 3.0081 -8.4306 -9.2698

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