GENERAL INFO

Title: 000167654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103397
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: -1731.37480163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7819 -6.9134 -1.2634 7.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.5774 -188.7570 -185.3496 2.3867 0.5930 6.3865

JOB |

Energies

Energy Value Units
SCF Done: -1731.37479513 Eh
Zero-point correction 0.437958 Eh
Thermal correction to Energy 0.469476 Eh
Thermal correction to Enthalpy 0.470421 Eh
Thermal correction to Gibbs Free Energy 0.374384 Eh
Sum of electronic and zero-point Energies -1730.936837 Eh
Sum of electronic and thermal Energies -1730.905319 Eh
Sum of electronic and thermal Enthalpies -1730.904374 Eh
Sum of electronic and thermal Free Energies -1731.000411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6276 0.8976 7.0520 7.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.3456 -185.7989 -188.3296 -3.5493 5.2870 6.7733

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