GENERAL INFO

Title: 000289233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O3
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: -726.033457762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3386 -3.7171 0.5804 6.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5485 -97.9928 -91.6452 -14.3002 1.7248 0.1500

JOB |

Energies

Energy Value Units
SCF Done: -726.033503475 Eh
Zero-point correction 0.274800 Eh
Thermal correction to Energy 0.291640 Eh
Thermal correction to Enthalpy 0.292584 Eh
Thermal correction to Gibbs Free Energy 0.228046 Eh
Sum of electronic and zero-point Energies -725.758703 Eh
Sum of electronic and thermal Energies -725.741863 Eh
Sum of electronic and thermal Enthalpies -725.740919 Eh
Sum of electronic and thermal Free Energies -725.805458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0978 -2.3025 0.4140 6.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5318 -90.3593 -91.5097 -11.0522 -0.2580 1.3800

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