GENERAL INFO

Title: 000187185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111856
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: -652.096668923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8291 1.0712 0.6368 3.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5748 -104.4659 -85.5005 3.4179 4.4939 4.5399

JOB |

Energies

Energy Value Units
SCF Done: -652.096686192 Eh
Zero-point correction 0.291259 Eh
Thermal correction to Energy 0.308801 Eh
Thermal correction to Enthalpy 0.309745 Eh
Thermal correction to Gibbs Free Energy 0.243391 Eh
Sum of electronic and zero-point Energies -651.805427 Eh
Sum of electronic and thermal Energies -651.787886 Eh
Sum of electronic and thermal Enthalpies -651.786941 Eh
Sum of electronic and thermal Free Energies -651.853295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0051 0.7203 0.0904 3.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6311 -92.7880 -95.0221 -6.3269 -1.2257 -11.1889

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