GENERAL INFO

Title: 000124815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 8
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: -991.234402036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9158 0.9225 -1.9025 3.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9268 -106.3308 -103.0114 10.4852 -6.5178 -6.8295

JOB |

Energies

Energy Value Units
SCF Done: -991.234452594 Eh
Zero-point correction 0.264774 Eh
Thermal correction to Energy 0.282954 Eh
Thermal correction to Enthalpy 0.283898 Eh
Thermal correction to Gibbs Free Energy 0.219082 Eh
Sum of electronic and zero-point Energies -990.969678 Eh
Sum of electronic and thermal Energies -990.951499 Eh
Sum of electronic and thermal Enthalpies -990.950555 Eh
Sum of electronic and thermal Free Energies -991.015371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8120 -1.1869 -1.9125 3.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8950 -107.7359 -103.3161 9.9101 6.7878 6.3223

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