GENERAL INFO

Title: 000095704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60742
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: -843.620560199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5139 -0.0121 0.0879 1.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6757 -126.9521 -115.0555 0.2659 1.6808 -0.1473

JOB |

Energies

Energy Value Units
SCF Done: -843.620560219 Eh
Zero-point correction 0.348384 Eh
Thermal correction to Energy 0.366641 Eh
Thermal correction to Enthalpy 0.367586 Eh
Thermal correction to Gibbs Free Energy 0.300141 Eh
Sum of electronic and zero-point Energies -843.272177 Eh
Sum of electronic and thermal Energies -843.253919 Eh
Sum of electronic and thermal Enthalpies -843.252975 Eh
Sum of electronic and thermal Free Energies -843.320419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5142 0.0034 -0.0808 1.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2630 -126.9549 -115.0410 -0.1187 -1.7661 -0.1264

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