GENERAL INFO

Title: 000057285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 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: -884.052280683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6664 2.6468 3.9844 5.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3282 -105.7510 -129.2349 -0.0918 8.8622 -0.6133

JOB |

Energies

Energy Value Units
SCF Done: -884.052253496 Eh
Zero-point correction 0.393439 Eh
Thermal correction to Energy 0.415644 Eh
Thermal correction to Enthalpy 0.416588 Eh
Thermal correction to Gibbs Free Energy 0.338641 Eh
Sum of electronic and zero-point Energies -883.658815 Eh
Sum of electronic and thermal Energies -883.636610 Eh
Sum of electronic and thermal Enthalpies -883.635666 Eh
Sum of electronic and thermal Free Energies -883.713612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1748 -2.3232 -3.9415 5.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5381 -106.0592 -128.4699 1.8856 -8.9959 0.8189

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