GENERAL INFO

Title: 000219571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128785
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: -651.024349087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2837 0.4157 -1.5448 3.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3692 -101.7269 -82.9092 4.3784 -1.0601 -1.6982

JOB |

Energies

Energy Value Units
SCF Done: -651.024325382 Eh
Zero-point correction 0.272413 Eh
Thermal correction to Energy 0.288463 Eh
Thermal correction to Enthalpy 0.289407 Eh
Thermal correction to Gibbs Free Energy 0.226432 Eh
Sum of electronic and zero-point Energies -650.751912 Eh
Sum of electronic and thermal Energies -650.735863 Eh
Sum of electronic and thermal Enthalpies -650.734918 Eh
Sum of electronic and thermal Free Energies -650.797893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2748 -0.4893 1.5421 3.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3783 -101.6971 -83.0755 -4.4356 1.2879 -2.1989

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