GENERAL INFO

Title: 000235915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO6
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: -741.653856140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5812 0.6266 -2.7207 4.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0992 -81.8846 -68.1828 10.9067 0.5072 2.5888

JOB |

Energies

Energy Value Units
SCF Done: -741.653854018 Eh
Zero-point correction 0.206178 Eh
Thermal correction to Energy 0.220430 Eh
Thermal correction to Enthalpy 0.221374 Eh
Thermal correction to Gibbs Free Energy 0.163949 Eh
Sum of electronic and zero-point Energies -741.447676 Eh
Sum of electronic and thermal Energies -741.433424 Eh
Sum of electronic and thermal Enthalpies -741.432480 Eh
Sum of electronic and thermal Free Energies -741.489905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9097 0.1534 2.3043 4.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5534 -77.9460 -72.4839 -8.7478 6.9481 7.3409

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