GENERAL INFO

Title: 000188577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 2 O 1
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: -536.547785104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4349 -0.7275 -2.0477 3.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3793 -66.6267 -72.4293 2.1852 -6.6582 4.9040

JOB |

Energies

Energy Value Units
SCF Done: -536.547854409 Eh
Zero-point correction 0.239957 Eh
Thermal correction to Energy 0.253293 Eh
Thermal correction to Enthalpy 0.254237 Eh
Thermal correction to Gibbs Free Energy 0.200324 Eh
Sum of electronic and zero-point Energies -536.307898 Eh
Sum of electronic and thermal Energies -536.294561 Eh
Sum of electronic and thermal Enthalpies -536.293617 Eh
Sum of electronic and thermal Free Energies -536.347530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3844 -0.6620 -2.1273 3.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5900 -66.3404 -73.5953 2.7798 -6.8781 5.3309

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