GENERAL INFO

Title: 000043267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 6
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: -1167.36385230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7345 0.7079 0.5676 1.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2326 -136.8107 -143.0405 2.6312 4.2429 -5.8027

JOB |

Energies

Energy Value Units
SCF Done: -1167.36382022 Eh
Zero-point correction 0.402280 Eh
Thermal correction to Energy 0.427647 Eh
Thermal correction to Enthalpy 0.428591 Eh
Thermal correction to Gibbs Free Energy 0.343293 Eh
Sum of electronic and zero-point Energies -1166.961540 Eh
Sum of electronic and thermal Energies -1166.936174 Eh
Sum of electronic and thermal Enthalpies -1166.935229 Eh
Sum of electronic and thermal Free Energies -1167.020527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7233 -0.7204 -0.5655 1.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1028 -136.3934 -143.4427 -2.3748 -4.4529 -5.6071

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