GENERAL INFO

Title: 000165125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104017
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: -1731.36983998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4533 0.3442 2.4232 8.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0636 -207.7625 -186.3507 -32.3610 -1.4758 -5.9430

JOB |

Energies

Energy Value Units
SCF Done: -1731.36982934 Eh
Zero-point correction 0.436242 Eh
Thermal correction to Energy 0.467378 Eh
Thermal correction to Enthalpy 0.468323 Eh
Thermal correction to Gibbs Free Energy 0.373113 Eh
Sum of electronic and zero-point Energies -1730.933588 Eh
Sum of electronic and thermal Energies -1730.902451 Eh
Sum of electronic and thermal Enthalpies -1730.901507 Eh
Sum of electronic and thermal Free Energies -1730.996716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5431 0.8325 -1.9422 8.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4430 -209.5082 -185.4398 32.4191 6.2115 0.1493

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