GENERAL INFO

Title: 000222177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O
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: -691.205099888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4830 -3.9735 -0.5513 4.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4565 -95.1968 -101.2378 -16.0171 -2.2319 1.3054

JOB |

Energies

Energy Value Units
SCF Done: -691.205108543 Eh
Zero-point correction 0.306742 Eh
Thermal correction to Energy 0.323897 Eh
Thermal correction to Enthalpy 0.324842 Eh
Thermal correction to Gibbs Free Energy 0.261437 Eh
Sum of electronic and zero-point Energies -690.898366 Eh
Sum of electronic and thermal Energies -690.881211 Eh
Sum of electronic and thermal Enthalpies -690.880267 Eh
Sum of electronic and thermal Free Energies -690.943672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3948 4.0001 0.7213 4.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0095 -96.0273 -101.2133 15.8776 2.7255 1.2341

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