GENERAL INFO

Title: 000223394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O5
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: -844.363719694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8653 -0.5119 -0.1409 3.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1000 -109.1897 -104.8819 3.1252 2.2596 3.7420

JOB |

Energies

Energy Value Units
SCF Done: -844.363675142 Eh
Zero-point correction 0.306559 Eh
Thermal correction to Energy 0.325926 Eh
Thermal correction to Enthalpy 0.326870 Eh
Thermal correction to Gibbs Free Energy 0.259013 Eh
Sum of electronic and zero-point Energies -844.057116 Eh
Sum of electronic and thermal Energies -844.037749 Eh
Sum of electronic and thermal Enthalpies -844.036805 Eh
Sum of electronic and thermal Free Energies -844.104662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0273 3.7948 0.9047 3.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5580 -103.5423 -103.3965 -2.4430 -4.6845 2.1745

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