GENERAL INFO

Title: 000111067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -918.301852197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2016 0.7933 -1.4687 2.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6393 -104.3086 -112.0622 0.9428 -0.7767 5.2198

JOB |

Energies

Energy Value Units
SCF Done: -918.301816509 Eh
Zero-point correction 0.286205 Eh
Thermal correction to Energy 0.306796 Eh
Thermal correction to Enthalpy 0.307740 Eh
Thermal correction to Gibbs Free Energy 0.232555 Eh
Sum of electronic and zero-point Energies -918.015611 Eh
Sum of electronic and thermal Energies -917.995020 Eh
Sum of electronic and thermal Enthalpies -917.994076 Eh
Sum of electronic and thermal Free Energies -918.069262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2514 -0.7527 -1.4483 2.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3046 -104.5533 -110.9058 4.7225 -0.0812 -5.7946

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