GENERAL INFO

Title: 000095133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -741.558249332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9268 -3.1452 -3.0156 5.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0121 -74.8654 -77.6726 -2.9901 1.2267 6.1725

JOB |

Energies

Energy Value Units
SCF Done: -741.558260265 Eh
Zero-point correction 0.201938 Eh
Thermal correction to Energy 0.217732 Eh
Thermal correction to Enthalpy 0.218676 Eh
Thermal correction to Gibbs Free Energy 0.159089 Eh
Sum of electronic and zero-point Energies -741.356322 Eh
Sum of electronic and thermal Energies -741.340528 Eh
Sum of electronic and thermal Enthalpies -741.339584 Eh
Sum of electronic and thermal Free Energies -741.399171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4418 3.8884 2.5436 5.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1522 -73.8325 -78.7954 0.8112 -0.3948 6.2095

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