GENERAL INFO

Title: 000260629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O
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: -536.593630601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2732 2.3535 3.3855 4.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4227 -73.1849 -73.8016 6.5557 6.9105 0.2472

JOB |

Energies

Energy Value Units
SCF Done: -536.593641335 Eh
Zero-point correction 0.243907 Eh
Thermal correction to Energy 0.255994 Eh
Thermal correction to Enthalpy 0.256938 Eh
Thermal correction to Gibbs Free Energy 0.204224 Eh
Sum of electronic and zero-point Energies -536.349734 Eh
Sum of electronic and thermal Energies -536.337648 Eh
Sum of electronic and thermal Enthalpies -536.336703 Eh
Sum of electronic and thermal Free Energies -536.389418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3291 -3.9352 1.2172 4.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4951 -72.9863 -74.0337 -8.7317 3.5421 0.2870

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