GENERAL INFO

Title: 000192911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114371
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: -741.656189494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3163 1.2479 -2.4177 3.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5422 -82.8389 -72.0730 -3.7299 2.6106 -3.0901

JOB |

Energies

Energy Value Units
SCF Done: -741.656221150 Eh
Zero-point correction 0.206442 Eh
Thermal correction to Energy 0.220972 Eh
Thermal correction to Enthalpy 0.221916 Eh
Thermal correction to Gibbs Free Energy 0.164691 Eh
Sum of electronic and zero-point Energies -741.449779 Eh
Sum of electronic and thermal Energies -741.435250 Eh
Sum of electronic and thermal Enthalpies -741.434305 Eh
Sum of electronic and thermal Free Energies -741.491531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1877 2.7680 -0.2521 3.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5568 -70.9504 -82.6711 -3.9570 -1.8949 -3.7856

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