GENERAL INFO

Title: 000212823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125170
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: -691.225036511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2454 4.2265 -0.2492 4.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8736 -90.4378 -101.8522 13.4979 -3.0805 0.9336

JOB |

Energies

Energy Value Units
SCF Done: -691.225095069 Eh
Zero-point correction 0.309257 Eh
Thermal correction to Energy 0.326775 Eh
Thermal correction to Enthalpy 0.327719 Eh
Thermal correction to Gibbs Free Energy 0.263427 Eh
Sum of electronic and zero-point Energies -690.915838 Eh
Sum of electronic and thermal Energies -690.898320 Eh
Sum of electronic and thermal Enthalpies -690.897376 Eh
Sum of electronic and thermal Free Energies -690.961668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9264 -4.3801 0.2684 4.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3391 -88.7112 -101.8297 -13.7820 3.2091 0.7824

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