GENERAL INFO

Title: 000206738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O3
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: -804.615468731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2941 -1.5530 -1.2720 2.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0320 -96.1781 -112.9558 -1.5224 -2.7499 -4.4544

JOB |

Energies

Energy Value Units
SCF Done: -804.615420656 Eh
Zero-point correction 0.333456 Eh
Thermal correction to Energy 0.351869 Eh
Thermal correction to Enthalpy 0.352813 Eh
Thermal correction to Gibbs Free Energy 0.284827 Eh
Sum of electronic and zero-point Energies -804.281965 Eh
Sum of electronic and thermal Energies -804.263552 Eh
Sum of electronic and thermal Enthalpies -804.262607 Eh
Sum of electronic and thermal Free Energies -804.330594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2688 -1.1962 -1.6161 2.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1193 -95.4305 -114.4243 -0.7958 -2.9359 -0.2427

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