GENERAL INFO

Title: 000039198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26471
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: -997.289107611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2026 0.3788 -1.0697 1.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4980 -129.3582 -134.3015 2.3054 -2.6557 -0.2399

JOB |

Energies

Energy Value Units
SCF Done: -997.289065994 Eh
Zero-point correction 0.406961 Eh
Thermal correction to Energy 0.429673 Eh
Thermal correction to Enthalpy 0.430617 Eh
Thermal correction to Gibbs Free Energy 0.351259 Eh
Sum of electronic and zero-point Energies -996.882105 Eh
Sum of electronic and thermal Energies -996.859393 Eh
Sum of electronic and thermal Enthalpies -996.858449 Eh
Sum of electronic and thermal Free Energies -996.937807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1897 -0.4512 1.0570 1.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3408 -129.3446 -134.1842 -2.6903 1.7734 0.1510

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