GENERAL INFO

Title: 000191093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 9
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: -1121.69733630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6634 2.8396 1.9676 5.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5056 -128.4992 -112.9356 14.5585 -8.4985 -8.5683

JOB |

Energies

Energy Value Units
SCF Done: -1121.69731768 Eh
Zero-point correction 0.284773 Eh
Thermal correction to Energy 0.306455 Eh
Thermal correction to Enthalpy 0.307399 Eh
Thermal correction to Gibbs Free Energy 0.233363 Eh
Sum of electronic and zero-point Energies -1121.412545 Eh
Sum of electronic and thermal Energies -1121.390862 Eh
Sum of electronic and thermal Enthalpies -1121.389918 Eh
Sum of electronic and thermal Free Energies -1121.463955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0421 1.7332 2.4527 5.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8647 -119.3217 -118.9572 16.1979 -3.5712 -11.1737

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