GENERAL INFO

Title: 000226162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134079
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: -902.778471299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7826 0.8632 1.8157 4.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2187 -114.6833 -123.2605 -0.8263 6.2646 2.8213

JOB |

Energies

Energy Value Units
SCF Done: -902.778543120 Eh
Zero-point correction 0.361438 Eh
Thermal correction to Energy 0.382961 Eh
Thermal correction to Enthalpy 0.383905 Eh
Thermal correction to Gibbs Free Energy 0.308808 Eh
Sum of electronic and zero-point Energies -902.417105 Eh
Sum of electronic and thermal Energies -902.395582 Eh
Sum of electronic and thermal Enthalpies -902.394638 Eh
Sum of electronic and thermal Free Energies -902.469735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8010 -0.7446 -1.8287 4.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5935 -115.6570 -122.6709 1.2739 -5.3694 4.0279

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