GENERAL INFO

Title: 000232638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O3
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: -959.236757582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4903 -1.4883 1.0540 3.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6578 -120.4193 -129.8135 0.3743 -3.2271 4.1031

JOB |

Energies

Energy Value Units
SCF Done: -959.236726448 Eh
Zero-point correction 0.399492 Eh
Thermal correction to Energy 0.423761 Eh
Thermal correction to Enthalpy 0.424705 Eh
Thermal correction to Gibbs Free Energy 0.342047 Eh
Sum of electronic and zero-point Energies -958.837234 Eh
Sum of electronic and thermal Energies -958.812966 Eh
Sum of electronic and thermal Enthalpies -958.812021 Eh
Sum of electronic and thermal Free Energies -958.894679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4980 -1.3357 1.2195 3.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0811 -120.0949 -130.3681 0.6227 -2.8778 2.8498

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