GENERAL INFO

Title: 000162556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 3 O 2
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: -977.428943923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4146 -1.4786 0.6996 2.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4933 -119.8122 -133.3645 5.8193 6.5459 -2.5702

JOB |

Energies

Energy Value Units
SCF Done: -977.428970617 Eh
Zero-point correction 0.416207 Eh
Thermal correction to Energy 0.440922 Eh
Thermal correction to Enthalpy 0.441867 Eh
Thermal correction to Gibbs Free Energy 0.361249 Eh
Sum of electronic and zero-point Energies -977.012764 Eh
Sum of electronic and thermal Energies -976.988048 Eh
Sum of electronic and thermal Enthalpies -976.987104 Eh
Sum of electronic and thermal Free Energies -977.067721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4332 -1.4729 0.6446 2.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9352 -119.4140 -133.4459 5.8661 7.1198 -1.8192

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