GENERAL INFO

Title: 000043589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 O 8
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: -1409.73015253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0811 -8.2125 0.1210 8.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9001 -157.5536 -174.6008 -0.2192 -22.1530 0.0673

JOB |

Energies

Energy Value Units
SCF Done: -1409.73004060 Eh
Zero-point correction 0.400269 Eh
Thermal correction to Energy 0.431922 Eh
Thermal correction to Enthalpy 0.432866 Eh
Thermal correction to Gibbs Free Energy 0.334429 Eh
Sum of electronic and zero-point Energies -1409.329771 Eh
Sum of electronic and thermal Energies -1409.298118 Eh
Sum of electronic and thermal Enthalpies -1409.297174 Eh
Sum of electronic and thermal Free Energies -1409.395612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2130 0.0015 -0.0130 8.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2687 -196.7257 -167.7719 0.0017 0.0321 -18.4351

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