GENERAL INFO

Title: 000050759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 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: -923.346337457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8880 -3.2169 1.2116 3.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1976 -130.7501 -131.4136 -15.6648 -1.2681 1.3999

JOB |

Energies

Energy Value Units
SCF Done: -923.346357882 Eh
Zero-point correction 0.421881 Eh
Thermal correction to Energy 0.446241 Eh
Thermal correction to Enthalpy 0.447185 Eh
Thermal correction to Gibbs Free Energy 0.366558 Eh
Sum of electronic and zero-point Energies -922.924477 Eh
Sum of electronic and thermal Energies -922.900117 Eh
Sum of electronic and thermal Enthalpies -922.899173 Eh
Sum of electronic and thermal Free Energies -922.979800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0228 3.1165 1.2562 3.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6984 -132.4485 -131.5075 -14.2222 0.0579 -1.0649

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