GENERAL INFO

Title: 000030336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20904
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: -919.462423534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2114 0.1595 1.8617 2.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6308 -104.7907 -108.6650 1.1919 -4.6745 -5.9730

JOB |

Energies

Energy Value Units
SCF Done: -919.462473335 Eh
Zero-point correction 0.312189 Eh
Thermal correction to Energy 0.330568 Eh
Thermal correction to Enthalpy 0.331513 Eh
Thermal correction to Gibbs Free Energy 0.267390 Eh
Sum of electronic and zero-point Energies -919.150284 Eh
Sum of electronic and thermal Energies -919.131905 Eh
Sum of electronic and thermal Enthalpies -919.130961 Eh
Sum of electronic and thermal Free Energies -919.195084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1998 0.2478 -1.8669 2.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4428 -105.7405 -107.6960 -0.9006 -4.7445 5.9961

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