GENERAL INFO

Title: 000294524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O
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: -537.791805976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4287 -0.5604 -4.0276 4.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6439 -75.3131 -72.3866 3.5933 14.1803 0.5407

JOB |

Energies

Energy Value Units
SCF Done: -537.791783231 Eh
Zero-point correction 0.266907 Eh
Thermal correction to Energy 0.279709 Eh
Thermal correction to Enthalpy 0.280653 Eh
Thermal correction to Gibbs Free Energy 0.227875 Eh
Sum of electronic and zero-point Energies -537.524876 Eh
Sum of electronic and thermal Energies -537.512074 Eh
Sum of electronic and thermal Enthalpies -537.511130 Eh
Sum of electronic and thermal Free Energies -537.563908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3452 0.5716 -4.0546 4.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1084 -75.4027 -73.1755 3.6215 -14.3597 -0.2414

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