GENERAL INFO

Title: 000015237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -833.924477775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.4540 -1.0004 0.5667 20.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
8.8771 -97.5738 -110.6837 -0.0556 -2.3365 9.5810

JOB |

Energies

Energy Value Units
SCF Done: -833.924486150 Eh
Zero-point correction 0.479921 Eh
Thermal correction to Energy 0.505470 Eh
Thermal correction to Enthalpy 0.506415 Eh
Thermal correction to Gibbs Free Energy 0.418822 Eh
Sum of electronic and zero-point Energies -833.444565 Eh
Sum of electronic and thermal Energies -833.419016 Eh
Sum of electronic and thermal Enthalpies -833.418072 Eh
Sum of electronic and thermal Free Energies -833.505665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.5667 -1.4683 0.8525 20.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
10.0347 -95.9349 -112.1933 -2.9157 -1.0903 8.3243

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