GENERAL INFO

Title: 000190834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 5
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: -844.298583211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2104 -4.4814 -0.3990 4.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6297 -111.8373 -96.5978 -14.6385 -11.0776 -0.8531

JOB |

Energies

Energy Value Units
SCF Done: -844.298504723 Eh
Zero-point correction 0.305016 Eh
Thermal correction to Energy 0.324471 Eh
Thermal correction to Enthalpy 0.325415 Eh
Thermal correction to Gibbs Free Energy 0.254554 Eh
Sum of electronic and zero-point Energies -843.993488 Eh
Sum of electronic and thermal Energies -843.974034 Eh
Sum of electronic and thermal Enthalpies -843.973090 Eh
Sum of electronic and thermal Free Energies -844.043951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9980 -4.3724 -0.4175 4.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1629 -107.0901 -96.5981 -10.9841 -11.0847 0.9968

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