GENERAL INFO

Title: 000190173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116598
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: -1429.86183038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2420 -1.5265 1.6869 3.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2878 -165.4294 -165.7104 6.1218 10.8829 -18.8362

JOB |

Energies

Energy Value Units
SCF Done: -1429.86175962 Eh
Zero-point correction 0.411334 Eh
Thermal correction to Energy 0.440023 Eh
Thermal correction to Enthalpy 0.440967 Eh
Thermal correction to Gibbs Free Energy 0.351277 Eh
Sum of electronic and zero-point Energies -1429.450426 Eh
Sum of electronic and thermal Energies -1429.421736 Eh
Sum of electronic and thermal Enthalpies -1429.420792 Eh
Sum of electronic and thermal Free Energies -1429.510483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1169 1.6756 -1.7783 3.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3257 -170.1818 -162.2802 -6.3619 -8.6816 -19.8426

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