GENERAL INFO

Title: 000238468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -902.743606640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0149 -0.3727 -1.1408 2.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9921 -100.5025 -125.1094 -9.1691 -7.3193 0.3612

JOB |

Energies

Energy Value Units
SCF Done: -902.743626625 Eh
Zero-point correction 0.359859 Eh
Thermal correction to Energy 0.381834 Eh
Thermal correction to Enthalpy 0.382778 Eh
Thermal correction to Gibbs Free Energy 0.304133 Eh
Sum of electronic and zero-point Energies -902.383768 Eh
Sum of electronic and thermal Energies -902.361792 Eh
Sum of electronic and thermal Enthalpies -902.360848 Eh
Sum of electronic and thermal Free Energies -902.439493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9063 -0.3319 -1.3250 2.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3288 -101.7682 -124.4832 -12.7429 -3.3370 -0.2518

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