GENERAL INFO

Title: 000235725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O
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: -613.843954107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2756 0.2595 0.7808 0.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4118 -84.5818 -86.3776 0.2166 -1.6978 1.1464

JOB |

Energies

Energy Value Units
SCF Done: -613.843954610 Eh
Zero-point correction 0.273710 Eh
Thermal correction to Energy 0.288829 Eh
Thermal correction to Enthalpy 0.289773 Eh
Thermal correction to Gibbs Free Energy 0.229639 Eh
Sum of electronic and zero-point Energies -613.570245 Eh
Sum of electronic and thermal Energies -613.555126 Eh
Sum of electronic and thermal Enthalpies -613.554182 Eh
Sum of electronic and thermal Free Energies -613.614316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2656 -0.2564 -0.7851 0.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2241 -84.5745 -86.4937 0.1649 1.1136 1.1632

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