GENERAL INFO

Title: 000131790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 O 7
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: -1297.87614772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3468 2.0984 1.4066 4.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0333 -164.2862 -151.2280 -4.6636 -27.4691 -1.4829

JOB |

Energies

Energy Value Units
SCF Done: -1297.87611566 Eh
Zero-point correction 0.420860 Eh
Thermal correction to Energy 0.449759 Eh
Thermal correction to Enthalpy 0.450703 Eh
Thermal correction to Gibbs Free Energy 0.354373 Eh
Sum of electronic and zero-point Energies -1297.455256 Eh
Sum of electronic and thermal Energies -1297.426357 Eh
Sum of electronic and thermal Enthalpies -1297.425413 Eh
Sum of electronic and thermal Free Energies -1297.521743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1428 2.3658 1.4523 4.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6321 -159.4746 -162.0872 22.3223 -3.0632 -3.7765

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