GENERAL INFO

Title: 000045323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -805.584512489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7395 -0.3335 3.5540 4.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3180 -111.6280 -111.0807 1.9718 -0.1178 1.3632

JOB |

Energies

Energy Value Units
SCF Done: -805.584515816 Eh
Zero-point correction 0.339044 Eh
Thermal correction to Energy 0.359292 Eh
Thermal correction to Enthalpy 0.360236 Eh
Thermal correction to Gibbs Free Energy 0.288002 Eh
Sum of electronic and zero-point Energies -805.245472 Eh
Sum of electronic and thermal Energies -805.225224 Eh
Sum of electronic and thermal Enthalpies -805.224280 Eh
Sum of electronic and thermal Free Energies -805.296514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5895 -3.2523 -1.7205 4.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3973 -110.2236 -112.3519 -2.6817 0.1364 -0.6131

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