GENERAL INFO

Title: 000050753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32716
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: -884.096655525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0470 3.9067 0.8307 5.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1526 -124.5147 -125.1163 8.1287 5.5969 2.4254

JOB |

Energies

Energy Value Units
SCF Done: -884.096643693 Eh
Zero-point correction 0.395715 Eh
Thermal correction to Energy 0.418490 Eh
Thermal correction to Enthalpy 0.419434 Eh
Thermal correction to Gibbs Free Energy 0.341226 Eh
Sum of electronic and zero-point Energies -883.700928 Eh
Sum of electronic and thermal Energies -883.678154 Eh
Sum of electronic and thermal Enthalpies -883.677210 Eh
Sum of electronic and thermal Free Energies -883.755418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0524 3.6896 1.5186 5.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9046 -125.6731 -124.2118 7.5078 7.4417 2.3156

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