GENERAL INFO

Title: 000157485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -1429.84599001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9470 -0.4688 -3.9168 7.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3664 -157.0600 -150.3038 -22.5869 5.6995 7.3232

JOB |

Energies

Energy Value Units
SCF Done: -1429.84593894 Eh
Zero-point correction 0.410165 Eh
Thermal correction to Energy 0.439207 Eh
Thermal correction to Enthalpy 0.440152 Eh
Thermal correction to Gibbs Free Energy 0.349805 Eh
Sum of electronic and zero-point Energies -1429.435774 Eh
Sum of electronic and thermal Energies -1429.406732 Eh
Sum of electronic and thermal Enthalpies -1429.405787 Eh
Sum of electronic and thermal Free Energies -1429.496134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3526 0.8903 -3.1276 7.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2479 -155.8305 -151.7305 -22.6050 -8.7359 -5.7782

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