GENERAL INFO

Title: 000015495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 O 1
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: -848.151393057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0263 3.6806 0.3521 3.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3053 -127.2200 -120.1396 1.3269 0.0192 0.9087

JOB |

Energies

Energy Value Units
SCF Done: -848.151395350 Eh
Zero-point correction 0.421427 Eh
Thermal correction to Energy 0.442714 Eh
Thermal correction to Enthalpy 0.443658 Eh
Thermal correction to Gibbs Free Energy 0.370071 Eh
Sum of electronic and zero-point Energies -847.729969 Eh
Sum of electronic and thermal Energies -847.708682 Eh
Sum of electronic and thermal Enthalpies -847.707738 Eh
Sum of electronic and thermal Free Energies -847.781325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0126 3.6860 -0.2906 3.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3406 -127.3687 -120.1653 -1.8373 -0.0396 -1.0457

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