GENERAL INFO

Title: 000191486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 11
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: -1427.82496844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5064 1.4423 4.9884 9.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5609 -138.5246 -152.6652 2.8090 6.8416 7.8666

JOB |

Energies

Energy Value Units
SCF Done: -1427.82488421 Eh
Zero-point correction 0.381845 Eh
Thermal correction to Energy 0.410273 Eh
Thermal correction to Enthalpy 0.411217 Eh
Thermal correction to Gibbs Free Energy 0.321242 Eh
Sum of electronic and zero-point Energies -1427.443039 Eh
Sum of electronic and thermal Energies -1427.414611 Eh
Sum of electronic and thermal Enthalpies -1427.413667 Eh
Sum of electronic and thermal Free Energies -1427.503643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6576 2.3124 -4.3629 9.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0738 -136.4143 -154.6052 -3.9120 5.6367 -5.1114

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