GENERAL INFO

Title: 000159951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -843.589506635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6119 1.0409 1.8661 3.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9619 -110.3844 -114.5331 -6.4242 -5.2606 -1.8008

JOB |

Energies

Energy Value Units
SCF Done: -843.589431524 Eh
Zero-point correction 0.346997 Eh
Thermal correction to Energy 0.366082 Eh
Thermal correction to Enthalpy 0.367026 Eh
Thermal correction to Gibbs Free Energy 0.297306 Eh
Sum of electronic and zero-point Energies -843.242434 Eh
Sum of electronic and thermal Energies -843.223350 Eh
Sum of electronic and thermal Enthalpies -843.222406 Eh
Sum of electronic and thermal Free Energies -843.292126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5685 -0.3338 -2.1628 3.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4988 -110.2695 -115.2164 2.0739 -8.2438 -1.5062

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