GENERAL INFO

Title: 000214329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O2
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: -884.059875808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9073 1.4732 -0.3749 2.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4233 -124.6307 -111.5736 -7.5215 -0.0138 -2.3401

JOB |

Energies

Energy Value Units
SCF Done: -884.059817186 Eh
Zero-point correction 0.395372 Eh
Thermal correction to Energy 0.417760 Eh
Thermal correction to Enthalpy 0.418705 Eh
Thermal correction to Gibbs Free Energy 0.339457 Eh
Sum of electronic and zero-point Energies -883.664445 Eh
Sum of electronic and thermal Energies -883.642057 Eh
Sum of electronic and thermal Enthalpies -883.641113 Eh
Sum of electronic and thermal Free Energies -883.720360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0052 -0.7510 1.1675 2.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3442 -111.6750 -125.7273 -2.5815 6.7432 2.4968

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