GENERAL INFO

Title: 000019984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -919.458275715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1282 3.3132 0.4231 3.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3265 -120.8467 -106.6498 4.1937 -2.9624 -2.5172

JOB |

Energies

Energy Value Units
SCF Done: -919.458280120 Eh
Zero-point correction 0.312110 Eh
Thermal correction to Energy 0.330640 Eh
Thermal correction to Enthalpy 0.331585 Eh
Thermal correction to Gibbs Free Energy 0.266390 Eh
Sum of electronic and zero-point Energies -919.146170 Eh
Sum of electronic and thermal Energies -919.127640 Eh
Sum of electronic and thermal Enthalpies -919.126696 Eh
Sum of electronic and thermal Free Energies -919.191890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1073 -3.3170 0.3974 3.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2066 -120.8220 -106.6699 4.0316 2.9261 2.3284

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