GENERAL INFO

Title: 000203158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 2 O 4
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: -1110.51109546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4179 0.4143 1.8040 6.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0254 -143.6141 -152.8089 -0.9516 19.3778 -4.0223

JOB |

Energies

Energy Value Units
SCF Done: -1110.51103104 Eh
Zero-point correction 0.417650 Eh
Thermal correction to Energy 0.442249 Eh
Thermal correction to Enthalpy 0.443193 Eh
Thermal correction to Gibbs Free Energy 0.358525 Eh
Sum of electronic and zero-point Energies -1110.093381 Eh
Sum of electronic and thermal Energies -1110.068782 Eh
Sum of electronic and thermal Enthalpies -1110.067838 Eh
Sum of electronic and thermal Free Energies -1110.152506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2964 -2.1166 0.7012 6.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7777 -153.3631 -143.7367 -18.7947 -3.5669 -1.5621

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