GENERAL INFO

Title: 000234962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137830
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: -727.752355657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5443 -2.6229 4.8269 5.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5482 -90.3630 -85.2030 -5.2498 2.3041 -6.6510

JOB |

Energies

Energy Value Units
SCF Done: -727.752389098 Eh
Zero-point correction 0.247505 Eh
Thermal correction to Energy 0.262540 Eh
Thermal correction to Enthalpy 0.263485 Eh
Thermal correction to Gibbs Free Energy 0.206836 Eh
Sum of electronic and zero-point Energies -727.504884 Eh
Sum of electronic and thermal Energies -727.489849 Eh
Sum of electronic and thermal Enthalpies -727.488904 Eh
Sum of electronic and thermal Free Energies -727.545553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3062 2.5349 4.9425 5.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7185 -90.1246 -84.8940 -4.9642 -2.0665 7.3114

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