GENERAL INFO

Title: 000108833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 N 2 O 3
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: -962.846459521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3575 -0.4745 3.9275 4.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0731 -127.0807 -135.4927 -7.0069 11.1658 4.1847

JOB |

Energies

Energy Value Units
SCF Done: -962.846485403 Eh
Zero-point correction 0.466331 Eh
Thermal correction to Energy 0.492768 Eh
Thermal correction to Enthalpy 0.493712 Eh
Thermal correction to Gibbs Free Energy 0.405190 Eh
Sum of electronic and zero-point Energies -962.380154 Eh
Sum of electronic and thermal Energies -962.353718 Eh
Sum of electronic and thermal Enthalpies -962.352773 Eh
Sum of electronic and thermal Free Energies -962.441295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3756 -0.1916 3.9404 4.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8214 -125.7230 -135.8288 -4.6905 -12.1986 -2.4871

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