GENERAL INFO

Title: 000006910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -920.682509587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.9857 0.0002 2.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9372 -113.1273 -121.4040 0.0004 6.4329 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -920.682478025 Eh
Zero-point correction 0.331515 Eh
Thermal correction to Energy 0.354148 Eh
Thermal correction to Enthalpy 0.355093 Eh
Thermal correction to Gibbs Free Energy 0.274645 Eh
Sum of electronic and zero-point Energies -920.350963 Eh
Sum of electronic and thermal Energies -920.328330 Eh
Sum of electronic and thermal Enthalpies -920.327385 Eh
Sum of electronic and thermal Free Energies -920.407833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.9855 0.0000 2.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2471 -113.9016 -121.0952 0.0003 7.2482 -0.0001

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