GENERAL INFO

Title: 000222210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O6
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: -957.545434376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4776 1.2494 -0.1623 1.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3024 -109.4609 -116.4530 0.7192 -5.2435 2.1962

JOB |

Energies

Energy Value Units
SCF Done: -957.545443500 Eh
Zero-point correction 0.312078 Eh
Thermal correction to Energy 0.334910 Eh
Thermal correction to Enthalpy 0.335854 Eh
Thermal correction to Gibbs Free Energy 0.256847 Eh
Sum of electronic and zero-point Energies -957.233366 Eh
Sum of electronic and thermal Energies -957.210534 Eh
Sum of electronic and thermal Enthalpies -957.209590 Eh
Sum of electronic and thermal Free Energies -957.288596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4985 1.2042 0.2732 1.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3076 -111.1432 -114.2416 2.5629 -5.0973 3.7502

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