GENERAL INFO

Title: 000191246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115264
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: -844.848431163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5463 -4.1536 1.8685 4.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4301 -122.4312 -111.8762 -1.0498 -6.3591 2.7129

JOB |

Energies

Energy Value Units
SCF Done: -844.848427673 Eh
Zero-point correction 0.376514 Eh
Thermal correction to Energy 0.392790 Eh
Thermal correction to Enthalpy 0.393734 Eh
Thermal correction to Gibbs Free Energy 0.333872 Eh
Sum of electronic and zero-point Energies -844.471914 Eh
Sum of electronic and thermal Energies -844.455638 Eh
Sum of electronic and thermal Enthalpies -844.454694 Eh
Sum of electronic and thermal Free Energies -844.514555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5528 -4.1068 -1.9679 4.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5056 -122.3357 -112.0114 1.3742 -6.3674 -3.1178

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