GENERAL INFO

Title: 000216318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O
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: -808.957085997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6633 -3.6323 0.1183 4.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3550 -129.0277 -110.7872 -1.4764 -0.1542 -3.7855

JOB |

Energies

Energy Value Units
SCF Done: -808.956985329 Eh
Zero-point correction 0.389156 Eh
Thermal correction to Energy 0.411412 Eh
Thermal correction to Enthalpy 0.412356 Eh
Thermal correction to Gibbs Free Energy 0.336830 Eh
Sum of electronic and zero-point Energies -808.567830 Eh
Sum of electronic and thermal Energies -808.545574 Eh
Sum of electronic and thermal Enthalpies -808.544629 Eh
Sum of electronic and thermal Free Energies -808.620155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8490 2.1623 2.7413 4.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1651 -112.6068 -125.5409 0.2789 -0.1777 -6.6649

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