GENERAL INFO

Title: 000220549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133366
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: -883.987575048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7889 0.5772 0.0556 6.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1755 -118.4332 -122.7994 1.6694 -5.2758 1.7393

JOB |

Energies

Energy Value Units
SCF Done: -883.987602272 Eh
Zero-point correction 0.394488 Eh
Thermal correction to Energy 0.416977 Eh
Thermal correction to Enthalpy 0.417921 Eh
Thermal correction to Gibbs Free Energy 0.338173 Eh
Sum of electronic and zero-point Energies -883.593114 Eh
Sum of electronic and thermal Energies -883.570625 Eh
Sum of electronic and thermal Enthalpies -883.569681 Eh
Sum of electronic and thermal Free Energies -883.649429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7985 -0.4530 -0.0171 6.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1695 -118.3568 -122.8612 -0.6136 5.5191 1.6444

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