GENERAL INFO

Title: 000234047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O2
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: -843.617592542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4163 -1.4464 0.1169 2.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6294 -110.8422 -117.4374 10.0628 -0.9328 3.3857

JOB |

Energies

Energy Value Units
SCF Done: -843.617612943 Eh
Zero-point correction 0.346387 Eh
Thermal correction to Energy 0.366207 Eh
Thermal correction to Enthalpy 0.367151 Eh
Thermal correction to Gibbs Free Energy 0.294798 Eh
Sum of electronic and zero-point Energies -843.271226 Eh
Sum of electronic and thermal Energies -843.251406 Eh
Sum of electronic and thermal Enthalpies -843.250462 Eh
Sum of electronic and thermal Free Energies -843.322815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4166 -1.4412 -0.1693 2.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0968 -110.5511 -117.7385 -9.7602 -1.2101 -3.1840

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