GENERAL INFO

Title: 000243898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147361
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: -651.016737983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0212 3.1243 0.0016 3.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4365 -87.1684 -94.6951 -0.0234 -22.0174 0.1699

JOB |

Energies

Energy Value Units
SCF Done: -651.016654844 Eh
Zero-point correction 0.274031 Eh
Thermal correction to Energy 0.289641 Eh
Thermal correction to Enthalpy 0.290585 Eh
Thermal correction to Gibbs Free Energy 0.228830 Eh
Sum of electronic and zero-point Energies -650.742624 Eh
Sum of electronic and thermal Energies -650.727014 Eh
Sum of electronic and thermal Enthalpies -650.726069 Eh
Sum of electronic and thermal Free Energies -650.787825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 3.1242 -0.0012 3.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4937 -88.3397 -87.6397 -0.0105 -22.8375 -0.0002

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