GENERAL INFO

Title: 000206200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O6
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: -958.694305303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 -0.7204 -2.3808 2.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0132 -108.5462 -116.7358 3.4591 2.3396 -3.5705

JOB |

Energies

Energy Value Units
SCF Done: -958.694174466 Eh
Zero-point correction 0.338912 Eh
Thermal correction to Energy 0.359361 Eh
Thermal correction to Enthalpy 0.360305 Eh
Thermal correction to Gibbs Free Energy 0.288978 Eh
Sum of electronic and zero-point Energies -958.355262 Eh
Sum of electronic and thermal Energies -958.334813 Eh
Sum of electronic and thermal Enthalpies -958.333869 Eh
Sum of electronic and thermal Free Energies -958.405197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1479 0.4836 -2.4353 2.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0257 -108.8522 -117.4121 3.4248 -2.2429 3.3284

Report data Creative Commons License
This HTML file Creative Commons License