GENERAL INFO

Title: 000289930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23N3O2
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: -975.020190268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0950 -4.6852 0.3924 5.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1601 -133.4008 -132.6195 -5.6733 -3.0949 5.6546

JOB |

Energies

Energy Value Units
SCF Done: -975.020143962 Eh
Zero-point correction 0.379654 Eh
Thermal correction to Energy 0.399010 Eh
Thermal correction to Enthalpy 0.399954 Eh
Thermal correction to Gibbs Free Energy 0.331020 Eh
Sum of electronic and zero-point Energies -974.640490 Eh
Sum of electronic and thermal Energies -974.621134 Eh
Sum of electronic and thermal Enthalpies -974.620190 Eh
Sum of electronic and thermal Free Energies -974.689124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2463 -4.3269 -1.6512 5.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6414 -131.6073 -135.7838 5.8009 -1.5835 -5.2513

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