GENERAL INFO

Title: 000261221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25N3O3
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: -1051.31459087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5364 0.9595 -1.4930 3.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0447 -132.4826 -138.0799 2.7862 9.4234 -2.1296

JOB |

Energies

Energy Value Units
SCF Done: -1051.31448091 Eh
Zero-point correction 0.399592 Eh
Thermal correction to Energy 0.421501 Eh
Thermal correction to Enthalpy 0.422445 Eh
Thermal correction to Gibbs Free Energy 0.347037 Eh
Sum of electronic and zero-point Energies -1050.914889 Eh
Sum of electronic and thermal Energies -1050.892980 Eh
Sum of electronic and thermal Enthalpies -1050.892036 Eh
Sum of electronic and thermal Free Energies -1050.967444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6236 0.3867 1.5987 3.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1489 -134.3751 -133.3526 -7.5728 7.9104 2.8480

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