GENERAL INFO

Title: 000133179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -652.194559683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5726 2.1866 0.1932 3.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0732 -81.8810 -93.6505 5.2195 -11.9393 -3.5126

JOB |

Energies

Energy Value Units
SCF Done: -652.194498236 Eh
Zero-point correction 0.293178 Eh
Thermal correction to Energy 0.310852 Eh
Thermal correction to Enthalpy 0.311796 Eh
Thermal correction to Gibbs Free Energy 0.247127 Eh
Sum of electronic and zero-point Energies -651.901320 Eh
Sum of electronic and thermal Energies -651.883646 Eh
Sum of electronic and thermal Enthalpies -651.882702 Eh
Sum of electronic and thermal Free Energies -651.947372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8953 1.6859 -0.4593 3.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0591 -83.4192 -92.8509 -7.5216 -11.5110 -0.3563

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