GENERAL INFO

Title: 000096698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 2 O 2
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: -653.311182518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0465 -1.2830 1.6217 2.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6467 -84.0351 -87.0744 10.7325 1.2283 3.3835

JOB |

Energies

Energy Value Units
SCF Done: -653.311306317 Eh
Zero-point correction 0.316896 Eh
Thermal correction to Energy 0.333412 Eh
Thermal correction to Enthalpy 0.334356 Eh
Thermal correction to Gibbs Free Energy 0.272078 Eh
Sum of electronic and zero-point Energies -652.994411 Eh
Sum of electronic and thermal Energies -652.977894 Eh
Sum of electronic and thermal Enthalpies -652.976950 Eh
Sum of electronic and thermal Free Energies -653.039228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0816 1.0276 1.7736 2.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6849 -82.9187 -88.0608 10.7180 0.8523 -2.9090

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