GENERAL INFO

Title: 000277216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174092
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: -802.268277684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2290 -1.2295 -0.0171 1.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6202 -108.2969 -109.9253 6.0856 -2.1724 -0.5981

JOB |

Energies

Energy Value Units
SCF Done: -802.268267935 Eh
Zero-point correction 0.286712 Eh
Thermal correction to Energy 0.305130 Eh
Thermal correction to Enthalpy 0.306074 Eh
Thermal correction to Gibbs Free Energy 0.240789 Eh
Sum of electronic and zero-point Energies -801.981556 Eh
Sum of electronic and thermal Energies -801.963138 Eh
Sum of electronic and thermal Enthalpies -801.962194 Eh
Sum of electronic and thermal Free Energies -802.027479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0391 -1.2301 -0.2176 1.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0086 -109.8890 -110.0405 4.5113 -1.4308 -0.2458

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