GENERAL INFO

Title: 000217349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133790
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: -1014.51984282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2939 2.0937 3.0976 4.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6005 -144.6127 -123.2778 8.8172 -23.6031 1.6191

JOB |

Energies

Energy Value Units
SCF Done: -1014.51977663 Eh
Zero-point correction 0.415114 Eh
Thermal correction to Energy 0.440377 Eh
Thermal correction to Enthalpy 0.441321 Eh
Thermal correction to Gibbs Free Energy 0.355414 Eh
Sum of electronic and zero-point Energies -1014.104662 Eh
Sum of electronic and thermal Energies -1014.079399 Eh
Sum of electronic and thermal Enthalpies -1014.078455 Eh
Sum of electronic and thermal Free Energies -1014.164363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3207 1.6039 3.3590 4.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7818 -146.0053 -124.9694 10.9971 -21.0314 -1.1854

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