GENERAL INFO

Title: 000045835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31606
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: -536.568830126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0483 -0.6825 2.9607 4.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8865 -72.4227 -71.6177 5.1638 -8.9516 2.4210

JOB |

Energies

Energy Value Units
SCF Done: -536.568847157 Eh
Zero-point correction 0.242848 Eh
Thermal correction to Energy 0.254602 Eh
Thermal correction to Enthalpy 0.255546 Eh
Thermal correction to Gibbs Free Energy 0.205249 Eh
Sum of electronic and zero-point Energies -536.325999 Eh
Sum of electronic and thermal Energies -536.314245 Eh
Sum of electronic and thermal Enthalpies -536.313301 Eh
Sum of electronic and thermal Free Energies -536.363598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9454 0.3900 3.1141 4.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1427 -72.0397 -72.9635 4.0651 9.7844 -2.8378

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