GENERAL INFO

Title: 000212383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H27N3O2
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: -825.176962207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1446 -1.7705 -1.0970 2.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0577 -110.1961 -113.4574 -10.9251 -0.9693 0.3579

JOB |

Energies

Energy Value Units
SCF Done: -825.176971279 Eh
Zero-point correction 0.395999 Eh
Thermal correction to Energy 0.417180 Eh
Thermal correction to Enthalpy 0.418124 Eh
Thermal correction to Gibbs Free Energy 0.343551 Eh
Sum of electronic and zero-point Energies -824.780972 Eh
Sum of electronic and thermal Energies -824.759792 Eh
Sum of electronic and thermal Enthalpies -824.758848 Eh
Sum of electronic and thermal Free Energies -824.833420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1824 1.8250 -0.9188 2.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6565 -110.0101 -113.5314 -11.1747 0.0989 -0.0543

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