GENERAL INFO

Title: 000012646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10733
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: -848.197893396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5816 3.5049 0.7102 3.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5511 -115.9846 -127.2833 -0.5638 5.5516 1.7278

JOB |

Energies

Energy Value Units
SCF Done: -848.197857862 Eh
Zero-point correction 0.418515 Eh
Thermal correction to Energy 0.441834 Eh
Thermal correction to Enthalpy 0.442778 Eh
Thermal correction to Gibbs Free Energy 0.361743 Eh
Sum of electronic and zero-point Energies -847.779343 Eh
Sum of electronic and thermal Energies -847.756024 Eh
Sum of electronic and thermal Enthalpies -847.755080 Eh
Sum of electronic and thermal Free Energies -847.836115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6883 3.4238 0.9653 3.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7293 -115.8932 -127.2427 -1.7761 5.0560 2.2898

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