GENERAL INFO

Title: 000196628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 12
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: -1370.30972175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6910 2.3982 -2.0135 3.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9842 -143.2097 -148.0910 10.7440 0.5076 6.1822

JOB |

Energies

Energy Value Units
SCF Done: -1370.30973549 Eh
Zero-point correction 0.336913 Eh
Thermal correction to Energy 0.361908 Eh
Thermal correction to Enthalpy 0.362853 Eh
Thermal correction to Gibbs Free Energy 0.281013 Eh
Sum of electronic and zero-point Energies -1369.972822 Eh
Sum of electronic and thermal Energies -1369.947827 Eh
Sum of electronic and thermal Enthalpies -1369.946883 Eh
Sum of electronic and thermal Free Energies -1370.028722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7559 3.0810 -0.2971 3.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2971 -152.0470 -142.7978 6.8359 0.8182 -0.5833

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