GENERAL INFO

Title: 000075987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47685
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: -918.198578224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9172 0.6060 -0.7642 2.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7238 -92.6444 -112.3011 8.6150 8.7399 3.3222

JOB |

Energies

Energy Value Units
SCF Done: -918.198536610 Eh
Zero-point correction 0.288607 Eh
Thermal correction to Energy 0.308126 Eh
Thermal correction to Enthalpy 0.309071 Eh
Thermal correction to Gibbs Free Energy 0.236930 Eh
Sum of electronic and zero-point Energies -917.909929 Eh
Sum of electronic and thermal Energies -917.890410 Eh
Sum of electronic and thermal Enthalpies -917.889466 Eh
Sum of electronic and thermal Free Energies -917.961606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9805 0.4383 -0.7157 2.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1546 -91.7204 -111.6909 5.7702 8.8333 5.7526

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