GENERAL INFO

Title: 000201682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 N 2 O 1
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: -772.018221583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0875 2.8833 -1.2137 3.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2294 -120.3242 -110.9038 4.6578 -0.9954 2.8276

JOB |

Energies

Energy Value Units
SCF Done: -772.018192866 Eh
Zero-point correction 0.413612 Eh
Thermal correction to Energy 0.431436 Eh
Thermal correction to Enthalpy 0.432380 Eh
Thermal correction to Gibbs Free Energy 0.367441 Eh
Sum of electronic and zero-point Energies -771.604581 Eh
Sum of electronic and thermal Energies -771.586757 Eh
Sum of electronic and thermal Enthalpies -771.585813 Eh
Sum of electronic and thermal Free Energies -771.650752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1554 -2.8849 -1.2034 3.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5670 -120.2434 -110.8935 5.2109 0.6705 -2.9621

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