GENERAL INFO

Title: 000297279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N2O2
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: -653.350440221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9381 -0.7613 -1.0829 1.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5253 -89.2925 -87.5935 -6.9920 -2.7822 -3.5222

JOB |

Energies

Energy Value Units
SCF Done: -653.350419556 Eh
Zero-point correction 0.315820 Eh
Thermal correction to Energy 0.333878 Eh
Thermal correction to Enthalpy 0.334822 Eh
Thermal correction to Gibbs Free Energy 0.267301 Eh
Sum of electronic and zero-point Energies -653.034600 Eh
Sum of electronic and thermal Energies -653.016542 Eh
Sum of electronic and thermal Enthalpies -653.015598 Eh
Sum of electronic and thermal Free Energies -653.083119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0317 1.2375 -0.1920 1.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7988 -93.0425 -84.6329 -5.6112 -3.3647 -0.7966

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