GENERAL INFO

Title: 000052881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33671
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: -844.897426841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2150 3.3918 1.1031 3.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8732 -125.4639 -122.3148 -2.4180 1.5738 9.1683

JOB |

Energies

Energy Value Units
SCF Done: -844.897466721 Eh
Zero-point correction 0.374348 Eh
Thermal correction to Energy 0.392131 Eh
Thermal correction to Enthalpy 0.393076 Eh
Thermal correction to Gibbs Free Energy 0.329422 Eh
Sum of electronic and zero-point Energies -844.523119 Eh
Sum of electronic and thermal Energies -844.505335 Eh
Sum of electronic and thermal Enthalpies -844.504391 Eh
Sum of electronic and thermal Free Energies -844.568045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2249 -3.3459 -1.2337 3.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7986 -126.4051 -121.7522 2.1998 -1.2731 8.9069

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