GENERAL INFO

Title: 000193005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114334
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: -919.470659401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6922 0.3196 -0.0968 2.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3826 -116.0552 -106.0863 -0.7379 3.0772 -0.3630

JOB |

Energies

Energy Value Units
SCF Done: -919.470783509 Eh
Zero-point correction 0.317096 Eh
Thermal correction to Energy 0.334121 Eh
Thermal correction to Enthalpy 0.335065 Eh
Thermal correction to Gibbs Free Energy 0.272903 Eh
Sum of electronic and zero-point Energies -919.153688 Eh
Sum of electronic and thermal Energies -919.136663 Eh
Sum of electronic and thermal Enthalpies -919.135719 Eh
Sum of electronic and thermal Free Energies -919.197881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6953 -0.2618 -0.1637 2.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2078 -112.6291 -109.3914 -0.4512 3.9461 4.2514

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