GENERAL INFO

Title: 000058013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 3
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: -919.961408650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9863 -3.2062 -1.6058 5.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3620 -106.5693 -124.4923 -2.7325 0.1777 0.9657

JOB |

Energies

Energy Value Units
SCF Done: -919.961421371 Eh
Zero-point correction 0.370398 Eh
Thermal correction to Energy 0.392605 Eh
Thermal correction to Enthalpy 0.393549 Eh
Thermal correction to Gibbs Free Energy 0.316917 Eh
Sum of electronic and zero-point Energies -919.591023 Eh
Sum of electronic and thermal Energies -919.568816 Eh
Sum of electronic and thermal Enthalpies -919.567872 Eh
Sum of electronic and thermal Free Energies -919.644504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9954 4.2808 1.2045 5.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6668 -101.3450 -125.0235 9.0554 -2.2915 -1.6917

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