GENERAL INFO

Title: 000129568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1654.09415597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8777 -4.3078 1.8820 8.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2145 -207.5398 -176.1398 -4.8175 -9.4084 -0.8848

JOB |

Energies

Energy Value Units
SCF Done: -1654.09414756 Eh
Zero-point correction 0.402410 Eh
Thermal correction to Energy 0.432666 Eh
Thermal correction to Enthalpy 0.433610 Eh
Thermal correction to Gibbs Free Energy 0.339711 Eh
Sum of electronic and zero-point Energies -1653.691738 Eh
Sum of electronic and thermal Energies -1653.661482 Eh
Sum of electronic and thermal Enthalpies -1653.660537 Eh
Sum of electronic and thermal Free Energies -1653.754437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0166 -4.1007 -1.8313 8.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0356 -206.7547 -176.3952 5.7567 -9.1752 0.5533

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