GENERAL INFO

Title: 000251815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154733
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: -727.788820855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3843 -0.5469 -1.0269 1.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1792 -72.7990 -88.0022 6.6691 -5.4492 -1.3404

JOB |

Energies

Energy Value Units
SCF Done: -727.788818269 Eh
Zero-point correction 0.244545 Eh
Thermal correction to Energy 0.261650 Eh
Thermal correction to Enthalpy 0.262594 Eh
Thermal correction to Gibbs Free Energy 0.196978 Eh
Sum of electronic and zero-point Energies -727.544273 Eh
Sum of electronic and thermal Energies -727.527169 Eh
Sum of electronic and thermal Enthalpies -727.526224 Eh
Sum of electronic and thermal Free Energies -727.591840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3554 0.2759 -1.1650 1.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0955 -73.2629 -88.1049 7.6168 3.5274 -2.4328

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