GENERAL INFO

Title: 000132873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 8
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: -1008.46881320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5919 -3.1356 -1.8226 3.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5714 -96.0177 -107.9710 -10.8223 -2.7912 -3.4061

JOB |

Energies

Energy Value Units
SCF Done: -1008.46876526 Eh
Zero-point correction 0.275326 Eh
Thermal correction to Energy 0.295456 Eh
Thermal correction to Enthalpy 0.296400 Eh
Thermal correction to Gibbs Free Energy 0.225946 Eh
Sum of electronic and zero-point Energies -1008.193439 Eh
Sum of electronic and thermal Energies -1008.173310 Eh
Sum of electronic and thermal Enthalpies -1008.172365 Eh
Sum of electronic and thermal Free Energies -1008.242819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4992 3.0654 1.9642 3.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7613 -96.5280 -108.1550 10.2680 3.2345 -2.7927

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