GENERAL INFO

Title: 000297707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188966
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: -802.149756358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2616 -2.1793 -0.3796 3.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6021 -102.1988 -98.0714 -3.8785 -4.1951 1.9188

JOB |

Energies

Energy Value Units
SCF Done: -802.149754952 Eh
Zero-point correction 0.283913 Eh
Thermal correction to Energy 0.303758 Eh
Thermal correction to Enthalpy 0.304702 Eh
Thermal correction to Gibbs Free Energy 0.234730 Eh
Sum of electronic and zero-point Energies -801.865842 Eh
Sum of electronic and thermal Energies -801.845997 Eh
Sum of electronic and thermal Enthalpies -801.845053 Eh
Sum of electronic and thermal Free Energies -801.915025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4352 -2.0142 -0.1358 3.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6127 -101.3155 -99.0434 1.9399 -3.6694 -2.0225

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