GENERAL INFO

Title: 000221763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O5
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: -728.940218824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0097 2.4502 -0.0182 2.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9266 -89.6367 -80.9375 -0.0025 -3.1723 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -728.940215841 Eh
Zero-point correction 0.267331 Eh
Thermal correction to Energy 0.283258 Eh
Thermal correction to Enthalpy 0.284203 Eh
Thermal correction to Gibbs Free Energy 0.220629 Eh
Sum of electronic and zero-point Energies -728.672884 Eh
Sum of electronic and thermal Energies -728.656957 Eh
Sum of electronic and thermal Enthalpies -728.656013 Eh
Sum of electronic and thermal Free Energies -728.719586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.4501 -0.0150 2.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1526 -85.9775 -81.7130 0.0090 -4.1504 -0.0045

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