GENERAL INFO

Title: 000214740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27N3O3
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: -1014.48175559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2360 4.2104 -1.1916 4.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9866 -138.3098 -133.2630 -5.7672 8.9813 4.9767

JOB |

Energies

Energy Value Units
SCF Done: -1014.48172351 Eh
Zero-point correction 0.416597 Eh
Thermal correction to Energy 0.441279 Eh
Thermal correction to Enthalpy 0.442223 Eh
Thermal correction to Gibbs Free Energy 0.355960 Eh
Sum of electronic and zero-point Energies -1014.065126 Eh
Sum of electronic and thermal Energies -1014.040445 Eh
Sum of electronic and thermal Enthalpies -1014.039501 Eh
Sum of electronic and thermal Free Energies -1014.125763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4247 3.6742 2.1854 4.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8117 -137.7028 -135.2884 1.0725 10.7266 -6.6787

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