GENERAL INFO

Title: 000175540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -880.727313770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4281 -3.0615 -4.5767 5.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2712 -115.7502 -115.1793 -3.0875 16.8669 -0.1767

JOB |

Energies

Energy Value Units
SCF Done: -880.727309295 Eh
Zero-point correction 0.344120 Eh
Thermal correction to Energy 0.364143 Eh
Thermal correction to Enthalpy 0.365087 Eh
Thermal correction to Gibbs Free Energy 0.292697 Eh
Sum of electronic and zero-point Energies -880.383189 Eh
Sum of electronic and thermal Energies -880.363167 Eh
Sum of electronic and thermal Enthalpies -880.362222 Eh
Sum of electronic and thermal Free Energies -880.434613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2163 3.3049 4.2543 5.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5781 -116.2595 -111.1516 2.0839 -16.3777 2.3157

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