GENERAL INFO

Title: 000158988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96739
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: -919.462519078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4735 -3.8457 -1.0918 4.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3087 -110.7159 -111.1747 6.0853 0.0024 -2.3588

JOB |

Energies

Energy Value Units
SCF Done: -919.462538461 Eh
Zero-point correction 0.311642 Eh
Thermal correction to Energy 0.330191 Eh
Thermal correction to Enthalpy 0.331135 Eh
Thermal correction to Gibbs Free Energy 0.265559 Eh
Sum of electronic and zero-point Energies -919.150896 Eh
Sum of electronic and thermal Energies -919.132348 Eh
Sum of electronic and thermal Enthalpies -919.131404 Eh
Sum of electronic and thermal Free Energies -919.196980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3650 -3.9499 -0.6812 4.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0340 -111.0998 -110.6510 5.4949 -0.9923 -2.4345

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