GENERAL INFO

Title: 000161417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101680
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: -844.842444891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4132 -3.0693 -1.8250 3.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1372 -122.7395 -109.6324 3.4659 -4.9993 -5.2527

JOB |

Energies

Energy Value Units
SCF Done: -844.842674144 Eh
Zero-point correction 0.376110 Eh
Thermal correction to Energy 0.392428 Eh
Thermal correction to Enthalpy 0.393372 Eh
Thermal correction to Gibbs Free Energy 0.332755 Eh
Sum of electronic and zero-point Energies -844.466564 Eh
Sum of electronic and thermal Energies -844.450246 Eh
Sum of electronic and thermal Enthalpies -844.449302 Eh
Sum of electronic and thermal Free Energies -844.509919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2991 2.7947 -2.2407 3.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2858 -120.7492 -111.5878 4.5403 4.2768 7.0004

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