GENERAL INFO

Title: 000041760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -834.728706349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0815 -0.9540 0.8310 2.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2848 -124.0985 -113.0528 -1.5772 -0.3720 2.3012

JOB |

Energies

Energy Value Units
SCF Done: -834.728638735 Eh
Zero-point correction 0.487611 Eh
Thermal correction to Energy 0.513025 Eh
Thermal correction to Enthalpy 0.513969 Eh
Thermal correction to Gibbs Free Energy 0.428398 Eh
Sum of electronic and zero-point Energies -834.241028 Eh
Sum of electronic and thermal Energies -834.215614 Eh
Sum of electronic and thermal Enthalpies -834.214670 Eh
Sum of electronic and thermal Free Energies -834.300241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0835 1.2038 0.3787 2.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3589 -124.1652 -113.0734 -1.4045 1.3322 2.2038

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