GENERAL INFO

Title: 000223944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O4
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: -652.655996378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4160 0.9213 0.9368 1.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5013 -73.6176 -81.4104 5.8317 -3.3135 3.2736

JOB |

Energies

Energy Value Units
SCF Done: -652.655997888 Eh
Zero-point correction 0.239961 Eh
Thermal correction to Energy 0.256036 Eh
Thermal correction to Enthalpy 0.256980 Eh
Thermal correction to Gibbs Free Energy 0.193690 Eh
Sum of electronic and zero-point Energies -652.416037 Eh
Sum of electronic and thermal Energies -652.399962 Eh
Sum of electronic and thermal Enthalpies -652.399017 Eh
Sum of electronic and thermal Free Energies -652.462307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4606 -0.9043 -0.9325 1.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5391 -73.4171 -81.6011 -5.8301 3.0158 3.3933

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