GENERAL INFO

Title: 000239300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N2O2
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: -690.194290022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1154 0.3650 0.0311 0.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1760 -93.2385 -90.8384 7.6843 4.5308 -0.2456

JOB |

Energies

Energy Value Units
SCF Done: -690.194258861 Eh
Zero-point correction 0.304768 Eh
Thermal correction to Energy 0.319393 Eh
Thermal correction to Enthalpy 0.320338 Eh
Thermal correction to Gibbs Free Energy 0.262134 Eh
Sum of electronic and zero-point Energies -689.889491 Eh
Sum of electronic and thermal Energies -689.874865 Eh
Sum of electronic and thermal Enthalpies -689.873921 Eh
Sum of electronic and thermal Free Energies -689.932125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1110 -0.3555 0.0932 0.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5093 -93.0980 -90.7028 -8.6931 -1.8226 1.1314

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