GENERAL INFO

Title: 000231346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140160
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: -690.228410810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1929 4.6907 2.7446 6.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6305 -102.9271 -93.8424 -5.2422 4.8813 -5.1323

JOB |

Energies

Energy Value Units
SCF Done: -690.228406255 Eh
Zero-point correction 0.298452 Eh
Thermal correction to Energy 0.316804 Eh
Thermal correction to Enthalpy 0.317748 Eh
Thermal correction to Gibbs Free Energy 0.248832 Eh
Sum of electronic and zero-point Energies -689.929954 Eh
Sum of electronic and thermal Energies -689.911602 Eh
Sum of electronic and thermal Enthalpies -689.910658 Eh
Sum of electronic and thermal Free Energies -689.979574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8525 -5.2437 -2.1855 6.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0053 -102.5884 -94.9567 0.4983 -3.1781 -4.5589

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