GENERAL INFO

Title: 000133233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 13
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: -1731.36994196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8011 6.6886 1.3720 7.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.1499 -183.7349 -169.0356 14.9648 2.0089 -14.4674

JOB |

Energies

Energy Value Units
SCF Done: -1731.36973354 Eh
Zero-point correction 0.436878 Eh
Thermal correction to Energy 0.468908 Eh
Thermal correction to Enthalpy 0.469852 Eh
Thermal correction to Gibbs Free Energy 0.370239 Eh
Sum of electronic and zero-point Energies -1730.932855 Eh
Sum of electronic and thermal Energies -1730.900826 Eh
Sum of electronic and thermal Enthalpies -1730.899881 Eh
Sum of electronic and thermal Free Energies -1730.999495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4785 7.3252 -1.1192 7.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.6639 -184.3822 -167.8648 5.0313 2.9437 13.5485

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