GENERAL INFO

Title: 000251300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O5
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: -843.142109459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2302 1.1685 0.8026 2.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9267 -97.5817 -105.5729 7.0787 6.6126 2.4022

JOB |

Energies

Energy Value Units
SCF Done: -843.142086172 Eh
Zero-point correction 0.282170 Eh
Thermal correction to Energy 0.301851 Eh
Thermal correction to Enthalpy 0.302795 Eh
Thermal correction to Gibbs Free Energy 0.230915 Eh
Sum of electronic and zero-point Energies -842.859916 Eh
Sum of electronic and thermal Energies -842.840235 Eh
Sum of electronic and thermal Enthalpies -842.839291 Eh
Sum of electronic and thermal Free Energies -842.911171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0699 -1.3199 -0.9792 2.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2446 -100.3014 -104.6950 -6.7037 -8.0515 2.3983

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