GENERAL INFO

Title: 000283063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO3
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: -863.441346562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2871 0.1110 0.9687 2.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9842 -122.5284 -109.1103 5.5049 0.4763 8.0881

JOB |

Energies

Energy Value Units
SCF Done: -863.441326005 Eh
Zero-point correction 0.335360 Eh
Thermal correction to Energy 0.353585 Eh
Thermal correction to Enthalpy 0.354530 Eh
Thermal correction to Gibbs Free Energy 0.289447 Eh
Sum of electronic and zero-point Energies -863.105966 Eh
Sum of electronic and thermal Energies -863.087741 Eh
Sum of electronic and thermal Enthalpies -863.086796 Eh
Sum of electronic and thermal Free Energies -863.151879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2726 0.1436 0.9980 2.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0438 -122.0969 -109.5334 5.4481 0.3646 8.4572

Report data Creative Commons License
This HTML file Creative Commons License