GENERAL INFO

Title: 000279898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O
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: -689.948049372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6727 2.4224 2.5124 3.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8191 -100.1117 -93.1056 2.2679 -0.9849 -3.5558

JOB |

Energies

Energy Value Units
SCF Done: -689.947992960 Eh
Zero-point correction 0.285337 Eh
Thermal correction to Energy 0.301728 Eh
Thermal correction to Enthalpy 0.302672 Eh
Thermal correction to Gibbs Free Energy 0.239513 Eh
Sum of electronic and zero-point Energies -689.662656 Eh
Sum of electronic and thermal Energies -689.646265 Eh
Sum of electronic and thermal Enthalpies -689.645321 Eh
Sum of electronic and thermal Free Energies -689.708480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3909 -2.4902 2.5058 3.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5458 -99.2864 -92.9169 4.7026 0.4851 3.3089

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