GENERAL INFO

Title: 000036544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23770
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: -843.659000495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3078 1.3331 -2.7159 3.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4597 -111.8173 -114.7240 0.5994 -0.0198 -2.3746

JOB |

Energies

Energy Value Units
SCF Done: -843.658987026 Eh
Zero-point correction 0.347584 Eh
Thermal correction to Energy 0.366038 Eh
Thermal correction to Enthalpy 0.366982 Eh
Thermal correction to Gibbs Free Energy 0.299165 Eh
Sum of electronic and zero-point Energies -843.311403 Eh
Sum of electronic and thermal Energies -843.292949 Eh
Sum of electronic and thermal Enthalpies -843.292005 Eh
Sum of electronic and thermal Free Energies -843.359822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2608 -2.1832 2.1009 3.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5232 -110.4797 -116.4407 -0.1038 0.7197 -0.7166

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