GENERAL INFO

Title: 000197680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 O 12
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: -1633.24700143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8967 -6.4869 7.3426 11.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2959 -182.4645 -179.8943 16.7910 7.5701 5.2125

JOB |

Energies

Energy Value Units
SCF Done: -1633.24705984 Eh
Zero-point correction 0.390759 Eh
Thermal correction to Energy 0.421862 Eh
Thermal correction to Enthalpy 0.422806 Eh
Thermal correction to Gibbs Free Energy 0.326186 Eh
Sum of electronic and zero-point Energies -1632.856301 Eh
Sum of electronic and thermal Energies -1632.825198 Eh
Sum of electronic and thermal Enthalpies -1632.824254 Eh
Sum of electronic and thermal Free Energies -1632.920874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9508 -3.1006 -9.2533 11.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7687 -177.5750 -184.6314 -18.7116 0.4618 -4.4882

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