GENERAL INFO

Title: 000099515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 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: -1428.82426729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5134 -1.9981 2.9670 3.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9071 -163.0359 -142.2387 13.2060 -8.4364 -5.8468

JOB |

Energies

Energy Value Units
SCF Done: -1428.82420628 Eh
Zero-point correction 0.385756 Eh
Thermal correction to Energy 0.416686 Eh
Thermal correction to Enthalpy 0.417630 Eh
Thermal correction to Gibbs Free Energy 0.318012 Eh
Sum of electronic and zero-point Energies -1428.438451 Eh
Sum of electronic and thermal Energies -1428.407520 Eh
Sum of electronic and thermal Enthalpies -1428.406576 Eh
Sum of electronic and thermal Free Energies -1428.506195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9985 1.4056 -3.1758 3.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1299 -156.4157 -157.7823 2.1983 -10.8404 -17.1948

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