GENERAL INFO

Title: 000273662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170418
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: -651.005466080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8590 1.8346 1.5141 6.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5093 -76.2431 -81.0780 -3.8957 -0.1518 1.4197

JOB |

Energies

Energy Value Units
SCF Done: -651.005394459 Eh
Zero-point correction 0.278435 Eh
Thermal correction to Energy 0.291668 Eh
Thermal correction to Enthalpy 0.292612 Eh
Thermal correction to Gibbs Free Energy 0.239829 Eh
Sum of electronic and zero-point Energies -650.726959 Eh
Sum of electronic and thermal Energies -650.713726 Eh
Sum of electronic and thermal Enthalpies -650.712782 Eh
Sum of electronic and thermal Free Energies -650.765566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9211 -1.6852 -1.4444 6.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1458 -76.2256 -80.8943 3.5440 -0.3107 1.6711

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