GENERAL INFO

Title: 000243900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O2
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: -651.019333593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8003 -0.8570 -3.6213 4.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3380 -77.8937 -83.1142 -5.7078 -7.6916 -7.4332

JOB |

Energies

Energy Value Units
SCF Done: -651.019363758 Eh
Zero-point correction 0.274815 Eh
Thermal correction to Energy 0.290053 Eh
Thermal correction to Enthalpy 0.290998 Eh
Thermal correction to Gibbs Free Energy 0.231405 Eh
Sum of electronic and zero-point Energies -650.744548 Eh
Sum of electronic and thermal Energies -650.729310 Eh
Sum of electronic and thermal Enthalpies -650.728366 Eh
Sum of electronic and thermal Free Energies -650.787959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4754 -0.4813 -3.9154 4.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7511 -74.9786 -85.3225 -1.0158 -7.1667 -5.2929

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