GENERAL INFO

Title: 000274674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O3
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: -802.259563056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2855 -1.0357 -0.4853 1.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2586 -100.1207 -107.1844 6.0360 2.2919 -1.8360

JOB |

Energies

Energy Value Units
SCF Done: -802.259540271 Eh
Zero-point correction 0.286732 Eh
Thermal correction to Energy 0.305340 Eh
Thermal correction to Enthalpy 0.306284 Eh
Thermal correction to Gibbs Free Energy 0.239207 Eh
Sum of electronic and zero-point Energies -801.972808 Eh
Sum of electronic and thermal Energies -801.954200 Eh
Sum of electronic and thermal Enthalpies -801.953256 Eh
Sum of electronic and thermal Free Energies -802.020333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1978 0.8036 0.8397 1.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2089 -98.3531 -107.8435 -3.5421 -4.1472 1.8499

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