GENERAL INFO

Title: 000242924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145674
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: -726.075681027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1908 -2.5740 -0.6914 2.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9810 -84.1439 -102.5399 -3.2204 1.3031 -7.1803

JOB |

Energies

Energy Value Units
SCF Done: -726.075639072 Eh
Zero-point correction 0.280968 Eh
Thermal correction to Energy 0.295321 Eh
Thermal correction to Enthalpy 0.296265 Eh
Thermal correction to Gibbs Free Energy 0.238616 Eh
Sum of electronic and zero-point Energies -725.794671 Eh
Sum of electronic and thermal Energies -725.780318 Eh
Sum of electronic and thermal Enthalpies -725.779374 Eh
Sum of electronic and thermal Free Energies -725.837023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2435 -1.1871 -2.3813 2.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7316 -104.2172 -83.7650 -1.3640 5.7797 -3.0015

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