GENERAL INFO

Title: 000117271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -957.444450366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7698 -2.3993 -0.4041 2.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3379 -116.8302 -121.1919 -2.8802 21.0543 -0.3755

JOB |

Energies

Energy Value Units
SCF Done: -957.444465256 Eh
Zero-point correction 0.313845 Eh
Thermal correction to Energy 0.335763 Eh
Thermal correction to Enthalpy 0.336708 Eh
Thermal correction to Gibbs Free Energy 0.256737 Eh
Sum of electronic and zero-point Energies -957.130620 Eh
Sum of electronic and thermal Energies -957.108702 Eh
Sum of electronic and thermal Enthalpies -957.107758 Eh
Sum of electronic and thermal Free Energies -957.187728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8302 2.3932 0.3108 2.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8845 -116.7783 -121.7181 2.0665 -21.1149 -1.0085

Report data Creative Commons License
This HTML file Creative Commons License