GENERAL INFO

Title: 000044433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 O 1
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: -808.937192275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0382 2.4153 1.8344 3.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0787 -121.2615 -115.4750 8.1914 -3.2756 0.5153

JOB |

Energies

Energy Value Units
SCF Done: -808.937174415 Eh
Zero-point correction 0.392510 Eh
Thermal correction to Energy 0.413704 Eh
Thermal correction to Enthalpy 0.414648 Eh
Thermal correction to Gibbs Free Energy 0.337385 Eh
Sum of electronic and zero-point Energies -808.544665 Eh
Sum of electronic and thermal Energies -808.523471 Eh
Sum of electronic and thermal Enthalpies -808.522526 Eh
Sum of electronic and thermal Free Energies -808.599789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0019 2.4780 1.7698 3.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9049 -121.7464 -115.7280 7.1740 -3.4103 1.0059

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