GENERAL INFO

Title: 000258310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161110
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: -689.994864353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5832 2.8147 0.7183 3.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0827 -90.5451 -97.4438 15.4047 4.1851 -2.7606

JOB |

Energies

Energy Value Units
SCF Done: -689.994891344 Eh
Zero-point correction 0.286889 Eh
Thermal correction to Energy 0.301932 Eh
Thermal correction to Enthalpy 0.302876 Eh
Thermal correction to Gibbs Free Energy 0.243873 Eh
Sum of electronic and zero-point Energies -689.708002 Eh
Sum of electronic and thermal Energies -689.692959 Eh
Sum of electronic and thermal Enthalpies -689.692015 Eh
Sum of electronic and thermal Free Energies -689.751018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5541 2.7881 0.8689 3.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4961 -90.5727 -97.8149 15.1166 4.9982 -2.6235

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