GENERAL INFO

Title: 000059247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37818
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: -884.071958288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8584 2.9055 1.2211 4.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0821 -132.3649 -117.0953 7.7097 -0.1347 -1.3948

JOB |

Energies

Energy Value Units
SCF Done: -884.071950819 Eh
Zero-point correction 0.394032 Eh
Thermal correction to Energy 0.417079 Eh
Thermal correction to Enthalpy 0.418023 Eh
Thermal correction to Gibbs Free Energy 0.338786 Eh
Sum of electronic and zero-point Energies -883.677919 Eh
Sum of electronic and thermal Energies -883.654872 Eh
Sum of electronic and thermal Enthalpies -883.653927 Eh
Sum of electronic and thermal Free Energies -883.733165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1265 2.4809 1.2778 4.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9071 -121.8908 -124.1659 -5.0917 -7.3609 -6.1784

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