GENERAL INFO

Title: 000222588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O5
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: -727.750984469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6709 3.3510 2.7201 5.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2220 -79.8400 -83.6586 -0.9750 10.4204 11.9427

JOB |

Energies

Energy Value Units
SCF Done: -727.751130727 Eh
Zero-point correction 0.248283 Eh
Thermal correction to Energy 0.263175 Eh
Thermal correction to Enthalpy 0.264119 Eh
Thermal correction to Gibbs Free Energy 0.206853 Eh
Sum of electronic and zero-point Energies -727.502848 Eh
Sum of electronic and thermal Energies -727.487956 Eh
Sum of electronic and thermal Enthalpies -727.487012 Eh
Sum of electronic and thermal Free Energies -727.544277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6640 -0.9882 -3.3717 5.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8123 -76.8616 -83.3008 -9.0453 -5.7425 8.1460

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