GENERAL INFO

Title: 000294172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O2
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: -611.650366541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1617 2.1676 -0.7778 2.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3122 -81.7632 -77.8768 -3.1599 4.9026 -0.7576

JOB |

Energies

Energy Value Units
SCF Done: -611.650411527 Eh
Zero-point correction 0.246053 Eh
Thermal correction to Energy 0.259170 Eh
Thermal correction to Enthalpy 0.260115 Eh
Thermal correction to Gibbs Free Energy 0.205139 Eh
Sum of electronic and zero-point Energies -611.404359 Eh
Sum of electronic and thermal Energies -611.391241 Eh
Sum of electronic and thermal Enthalpies -611.390297 Eh
Sum of electronic and thermal Free Energies -611.445273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1486 -2.2253 0.5962 2.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4301 -81.5408 -77.9350 3.5979 -4.5924 -1.1099

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