GENERAL INFO

Title: 000184793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 O 3
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: -997.300018138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6726 -4.3628 -1.5605 4.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2543 -141.3643 -131.1753 -4.3332 -0.3562 -10.2307

JOB |

Energies

Energy Value Units
SCF Done: -997.300033927 Eh
Zero-point correction 0.405732 Eh
Thermal correction to Energy 0.429390 Eh
Thermal correction to Enthalpy 0.430334 Eh
Thermal correction to Gibbs Free Energy 0.350702 Eh
Sum of electronic and zero-point Energies -996.894302 Eh
Sum of electronic and thermal Energies -996.870644 Eh
Sum of electronic and thermal Enthalpies -996.869700 Eh
Sum of electronic and thermal Free Energies -996.949332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1390 4.6166 0.7693 4.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5902 -143.7708 -128.3614 -1.0132 0.2315 -8.5250

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