GENERAL INFO

Title: 000265913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O6
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: -1071.68474270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5945 -2.0363 -0.2487 2.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1409 -128.4403 -123.0078 -2.3775 7.4814 -1.9338

JOB |

Energies

Energy Value Units
SCF Done: -1071.68474519 Eh
Zero-point correction 0.335956 Eh
Thermal correction to Energy 0.357180 Eh
Thermal correction to Enthalpy 0.358125 Eh
Thermal correction to Gibbs Free Energy 0.283782 Eh
Sum of electronic and zero-point Energies -1071.348790 Eh
Sum of electronic and thermal Energies -1071.327565 Eh
Sum of electronic and thermal Enthalpies -1071.326621 Eh
Sum of electronic and thermal Free Energies -1071.400963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6352 -1.9867 -0.3584 2.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3240 -128.7437 -123.8188 -2.7536 7.1500 -1.6808

Report data Creative Commons License
This HTML file Creative Commons License