GENERAL INFO

Title: 000101601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -765.750159776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 4.9912 0.0146 4.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5074 -88.9359 -84.4687 -0.0054 -1.8025 -0.0257

JOB |

Energies

Energy Value Units
SCF Done: -765.750127942 Eh
Zero-point correction 0.257402 Eh
Thermal correction to Energy 0.276774 Eh
Thermal correction to Enthalpy 0.277718 Eh
Thermal correction to Gibbs Free Energy 0.206900 Eh
Sum of electronic and zero-point Energies -765.492726 Eh
Sum of electronic and thermal Energies -765.473354 Eh
Sum of electronic and thermal Enthalpies -765.472410 Eh
Sum of electronic and thermal Free Energies -765.543228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -4.9913 0.0026 4.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6916 -87.7972 -84.2850 0.0045 2.2047 -0.0016

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