GENERAL INFO

Title: 000231873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H27N3O3
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: -976.469138326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 0.0063 -0.0116 0.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9972 -117.5673 -125.4067 0.0106 -0.1254 2.2325

JOB |

Energies

Energy Value Units
SCF Done: -976.469048452 Eh
Zero-point correction 0.403537 Eh
Thermal correction to Energy 0.428642 Eh
Thermal correction to Enthalpy 0.429586 Eh
Thermal correction to Gibbs Free Energy 0.349859 Eh
Sum of electronic and zero-point Energies -976.065512 Eh
Sum of electronic and thermal Energies -976.040407 Eh
Sum of electronic and thermal Enthalpies -976.039463 Eh
Sum of electronic and thermal Free Energies -976.119190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0043 0.0129 0.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9691 -117.0080 -126.0025 0.0079 0.0029 -0.0249

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