GENERAL INFO

Title: 000046129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31449
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: -919.973945631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6041 -1.5418 -0.9255 1.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3434 -115.8564 -124.0211 -11.3807 -5.3283 -0.9219

JOB |

Energies

Energy Value Units
SCF Done: -919.973987579 Eh
Zero-point correction 0.370830 Eh
Thermal correction to Energy 0.393661 Eh
Thermal correction to Enthalpy 0.394605 Eh
Thermal correction to Gibbs Free Energy 0.316333 Eh
Sum of electronic and zero-point Energies -919.603157 Eh
Sum of electronic and thermal Energies -919.580327 Eh
Sum of electronic and thermal Enthalpies -919.579383 Eh
Sum of electronic and thermal Free Energies -919.657655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6198 1.6026 0.8038 1.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2067 -116.1855 -123.9391 11.3380 4.5221 -1.6754

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