GENERAL INFO

Title: 000165880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 6
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: -820.149499606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2865 -3.1905 -2.6212 6.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1037 -89.1253 -91.5400 -7.7367 3.0801 -6.1331

JOB |

Energies

Energy Value Units
SCF Done: -820.149467016 Eh
Zero-point correction 0.261467 Eh
Thermal correction to Energy 0.279208 Eh
Thermal correction to Enthalpy 0.280152 Eh
Thermal correction to Gibbs Free Energy 0.215846 Eh
Sum of electronic and zero-point Energies -819.888000 Eh
Sum of electronic and thermal Energies -819.870259 Eh
Sum of electronic and thermal Enthalpies -819.869315 Eh
Sum of electronic and thermal Free Energies -819.933621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4736 -3.2226 2.1577 6.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9405 -88.7353 -92.7451 7.4618 1.4676 5.4418

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