GENERAL INFO

Title: 000234049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138289
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: -843.614631057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3184 1.3133 -0.8820 2.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9219 -109.0495 -118.8237 -6.9445 6.2167 1.4129

JOB |

Energies

Energy Value Units
SCF Done: -843.614629067 Eh
Zero-point correction 0.346688 Eh
Thermal correction to Energy 0.366071 Eh
Thermal correction to Enthalpy 0.367015 Eh
Thermal correction to Gibbs Free Energy 0.296428 Eh
Sum of electronic and zero-point Energies -843.267941 Eh
Sum of electronic and thermal Energies -843.248558 Eh
Sum of electronic and thermal Enthalpies -843.247614 Eh
Sum of electronic and thermal Free Energies -843.318201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3234 1.4495 -0.6229 2.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3334 -109.7359 -118.1965 -7.5984 4.6501 3.0574

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