GENERAL INFO

Title: 000238459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O
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: -766.086293109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0341 0.5529 3.2394 3.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1958 -101.4817 -104.9564 3.4313 -0.5158 -2.9255

JOB |

Energies

Energy Value Units
SCF Done: -766.086294486 Eh
Zero-point correction 0.297074 Eh
Thermal correction to Energy 0.313968 Eh
Thermal correction to Enthalpy 0.314912 Eh
Thermal correction to Gibbs Free Energy 0.250821 Eh
Sum of electronic and zero-point Energies -765.789220 Eh
Sum of electronic and thermal Energies -765.772326 Eh
Sum of electronic and thermal Enthalpies -765.771382 Eh
Sum of electronic and thermal Free Energies -765.835473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1219 -0.8669 3.1673 3.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1815 -101.8806 -104.5951 3.5369 0.3978 2.7817

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