GENERAL INFO

Title: 000094561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 O 1
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: -576.985294347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6619 1.5888 1.3239 2.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8092 -84.1844 -83.7256 -0.6849 -1.4086 -4.4739

JOB |

Energies

Energy Value Units
SCF Done: -576.985164908 Eh
Zero-point correction 0.288988 Eh
Thermal correction to Energy 0.303618 Eh
Thermal correction to Enthalpy 0.304563 Eh
Thermal correction to Gibbs Free Energy 0.247956 Eh
Sum of electronic and zero-point Energies -576.696177 Eh
Sum of electronic and thermal Energies -576.681547 Eh
Sum of electronic and thermal Enthalpies -576.680602 Eh
Sum of electronic and thermal Free Energies -576.737209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6465 -2.0795 -0.0206 2.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8196 -88.5244 -79.5245 1.3723 0.0579 -0.2000

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