GENERAL INFO

Title: 000230339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140887
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: -884.075803282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3880 4.9322 0.5117 5.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3386 -120.2155 -124.3283 3.1331 2.8284 2.1047

JOB |

Energies

Energy Value Units
SCF Done: -884.075733399 Eh
Zero-point correction 0.395269 Eh
Thermal correction to Energy 0.417334 Eh
Thermal correction to Enthalpy 0.418279 Eh
Thermal correction to Gibbs Free Energy 0.340446 Eh
Sum of electronic and zero-point Energies -883.680464 Eh
Sum of electronic and thermal Energies -883.658399 Eh
Sum of electronic and thermal Enthalpies -883.657455 Eh
Sum of electronic and thermal Free Energies -883.735287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4425 4.6604 1.6158 5.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6203 -121.6665 -123.7284 2.8686 2.6706 2.0849

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