GENERAL INFO

Title: 000147373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 6
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: -1144.14683285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9553 0.5880 0.0041 1.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1816 -169.6918 -133.5359 2.8509 -0.8235 0.8877

JOB |

Energies

Energy Value Units
SCF Done: -1144.14683773 Eh
Zero-point correction 0.358503 Eh
Thermal correction to Energy 0.383420 Eh
Thermal correction to Enthalpy 0.384364 Eh
Thermal correction to Gibbs Free Energy 0.298523 Eh
Sum of electronic and zero-point Energies -1143.788335 Eh
Sum of electronic and thermal Energies -1143.763418 Eh
Sum of electronic and thermal Enthalpies -1143.762474 Eh
Sum of electronic and thermal Free Energies -1143.848315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9611 0.5782 0.0202 1.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5012 -169.7165 -133.5146 2.1293 -0.7172 -0.0449

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