GENERAL INFO

Title: 000104580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87095
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: -884.046931671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0743 -1.2278 -2.0439 2.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5256 -120.2018 -121.8344 -2.4500 -0.3422 -5.4925

JOB |

Energies

Energy Value Units
SCF Done: -884.046879026 Eh
Zero-point correction 0.395531 Eh
Thermal correction to Energy 0.416963 Eh
Thermal correction to Enthalpy 0.417907 Eh
Thermal correction to Gibbs Free Energy 0.342265 Eh
Sum of electronic and zero-point Energies -883.651348 Eh
Sum of electronic and thermal Energies -883.629916 Eh
Sum of electronic and thermal Enthalpies -883.628972 Eh
Sum of electronic and thermal Free Energies -883.704614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8620 1.2532 -2.1275 2.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7904 -119.6549 -121.8383 -3.2389 1.3509 5.1412

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