GENERAL INFO

Title: 000248945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO4
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: -977.884894315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9758 2.5086 -3.9753 7.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8139 -125.9034 -132.5977 -3.0107 -1.7863 -1.0837

JOB |

Energies

Energy Value Units
SCF Done: -977.884819148 Eh
Zero-point correction 0.362353 Eh
Thermal correction to Energy 0.385853 Eh
Thermal correction to Enthalpy 0.386797 Eh
Thermal correction to Gibbs Free Energy 0.304190 Eh
Sum of electronic and zero-point Energies -977.522466 Eh
Sum of electronic and thermal Energies -977.498966 Eh
Sum of electronic and thermal Enthalpies -977.498022 Eh
Sum of electronic and thermal Free Energies -977.580629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1753 -4.1986 1.4255 7.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0629 -132.4469 -126.8343 1.1420 4.1008 -2.2083

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