GENERAL INFO

Title: 000031791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19974
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: -919.459272819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4561 -0.9238 0.2699 2.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2976 -120.3474 -99.3981 -1.6515 -6.3794 1.5061

JOB |

Energies

Energy Value Units
SCF Done: -919.459293013 Eh
Zero-point correction 0.312193 Eh
Thermal correction to Energy 0.330772 Eh
Thermal correction to Enthalpy 0.331716 Eh
Thermal correction to Gibbs Free Energy 0.265208 Eh
Sum of electronic and zero-point Energies -919.147100 Eh
Sum of electronic and thermal Energies -919.128521 Eh
Sum of electronic and thermal Enthalpies -919.127577 Eh
Sum of electronic and thermal Free Energies -919.194085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4778 -0.9079 0.0415 2.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4052 -119.4368 -99.9892 -0.3511 -6.4118 4.4946

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