GENERAL INFO

Title: 000054028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35016
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: -884.094674515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0761 -1.1891 1.5074 2.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1016 -118.6101 -119.8096 5.0021 -3.3125 4.4967

JOB |

Energies

Energy Value Units
SCF Done: -884.094666977 Eh
Zero-point correction 0.393057 Eh
Thermal correction to Energy 0.415975 Eh
Thermal correction to Enthalpy 0.416919 Eh
Thermal correction to Gibbs Free Energy 0.337153 Eh
Sum of electronic and zero-point Energies -883.701610 Eh
Sum of electronic and thermal Energies -883.678692 Eh
Sum of electronic and thermal Enthalpies -883.677748 Eh
Sum of electronic and thermal Free Energies -883.757514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1349 0.3440 -1.8543 2.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0968 -114.7982 -123.8982 -0.8297 -5.1204 0.9076

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