GENERAL INFO

Title: 000134087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 10
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: -1481.68639980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4168 -1.9798 0.6667 4.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3584 -147.6632 -163.4277 1.2646 13.4396 4.8096

JOB |

Energies

Energy Value Units
SCF Done: -1481.68638153 Eh
Zero-point correction 0.359004 Eh
Thermal correction to Energy 0.387875 Eh
Thermal correction to Enthalpy 0.388820 Eh
Thermal correction to Gibbs Free Energy 0.291588 Eh
Sum of electronic and zero-point Energies -1481.327378 Eh
Sum of electronic and thermal Energies -1481.298506 Eh
Sum of electronic and thermal Enthalpies -1481.297562 Eh
Sum of electronic and thermal Free Energies -1481.394794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3595 1.9673 -0.9969 4.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0097 -146.8597 -163.8273 -2.7964 -13.8459 2.3963

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