GENERAL INFO

Title: 000058039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 2
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: -844.832651463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9336 0.1617 -1.8544 2.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0547 -109.5911 -117.7195 -8.0676 1.4927 2.3636

JOB |

Energies

Energy Value Units
SCF Done: -844.832635551 Eh
Zero-point correction 0.368122 Eh
Thermal correction to Energy 0.388315 Eh
Thermal correction to Enthalpy 0.389259 Eh
Thermal correction to Gibbs Free Energy 0.316476 Eh
Sum of electronic and zero-point Energies -844.464514 Eh
Sum of electronic and thermal Energies -844.444321 Eh
Sum of electronic and thermal Enthalpies -844.443377 Eh
Sum of electronic and thermal Free Energies -844.516160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1090 1.0487 -1.4172 2.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4097 -110.4063 -118.3581 -5.4020 -4.9980 3.2286

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