GENERAL INFO

Title: 000293532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190498
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: -690.187282767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5081 -2.1973 4.3262 5.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2341 -92.7610 -88.5735 8.6836 6.5931 3.4018

JOB |

Energies

Energy Value Units
SCF Done: -690.187254719 Eh
Zero-point correction 0.300745 Eh
Thermal correction to Energy 0.317527 Eh
Thermal correction to Enthalpy 0.318471 Eh
Thermal correction to Gibbs Free Energy 0.254212 Eh
Sum of electronic and zero-point Energies -689.886510 Eh
Sum of electronic and thermal Energies -689.869728 Eh
Sum of electronic and thermal Enthalpies -689.868784 Eh
Sum of electronic and thermal Free Energies -689.933043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9067 4.4469 0.9013 5.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0411 -93.9078 -94.1231 -0.6692 -5.1025 -3.4975

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