GENERAL INFO

Title: 000242506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O3
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: -688.060745438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0339 -0.5551 2.6459 2.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5162 -89.9360 -82.1157 -4.5875 0.5056 0.2245

JOB |

Energies

Energy Value Units
SCF Done: -688.060662079 Eh
Zero-point correction 0.269399 Eh
Thermal correction to Energy 0.286179 Eh
Thermal correction to Enthalpy 0.287123 Eh
Thermal correction to Gibbs Free Energy 0.222043 Eh
Sum of electronic and zero-point Energies -687.791263 Eh
Sum of electronic and thermal Energies -687.774483 Eh
Sum of electronic and thermal Enthalpies -687.773539 Eh
Sum of electronic and thermal Free Energies -687.838619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0583 -1.6954 2.1050 2.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4444 -88.6650 -83.5943 -4.0932 -1.6252 -3.0033

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