GENERAL INFO

Title: 000057293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36082
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: -772.078997532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2890 4.3762 -0.3351 4.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6580 -126.8760 -108.9420 -1.2054 -2.3159 3.6859

JOB |

Energies

Energy Value Units
SCF Done: -772.078863556 Eh
Zero-point correction 0.410126 Eh
Thermal correction to Energy 0.428943 Eh
Thermal correction to Enthalpy 0.429888 Eh
Thermal correction to Gibbs Free Energy 0.362636 Eh
Sum of electronic and zero-point Energies -771.668737 Eh
Sum of electronic and thermal Energies -771.649920 Eh
Sum of electronic and thermal Enthalpies -771.648976 Eh
Sum of electronic and thermal Free Energies -771.716228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6846 2.4148 -3.4998 4.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1885 -114.2555 -120.9531 -0.5752 1.1966 7.8678

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