GENERAL INFO

Title: 000239910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153611
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: -726.134375491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0895 1.6142 0.1170 3.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1501 -87.8673 -91.2229 -9.4172 4.1821 2.9382

JOB |

Energies

Energy Value Units
SCF Done: -726.134379209 Eh
Zero-point correction 0.275816 Eh
Thermal correction to Energy 0.292438 Eh
Thermal correction to Enthalpy 0.293382 Eh
Thermal correction to Gibbs Free Energy 0.230610 Eh
Sum of electronic and zero-point Energies -725.858564 Eh
Sum of electronic and thermal Energies -725.841942 Eh
Sum of electronic and thermal Enthalpies -725.840997 Eh
Sum of electronic and thermal Free Energies -725.903769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0203 1.7433 0.0553 3.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8003 -87.5263 -91.6744 8.4358 5.8339 -2.0159

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