GENERAL INFO

Title: 000258329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161095
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: -689.995660335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1578 2.5073 1.1770 3.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1998 -91.0276 -97.8793 16.9516 5.8752 -1.4703

JOB |

Energies

Energy Value Units
SCF Done: -689.995654595 Eh
Zero-point correction 0.286807 Eh
Thermal correction to Energy 0.301877 Eh
Thermal correction to Enthalpy 0.302821 Eh
Thermal correction to Gibbs Free Energy 0.243458 Eh
Sum of electronic and zero-point Energies -689.708848 Eh
Sum of electronic and thermal Energies -689.693778 Eh
Sum of electronic and thermal Enthalpies -689.692833 Eh
Sum of electronic and thermal Free Energies -689.752197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1120 2.5272 1.1787 3.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4146 -91.3559 -98.1061 16.9645 5.8762 -1.8506

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