GENERAL INFO

Title: 000289545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O5
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: -881.171049369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6858 3.0365 1.0864 3.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7916 -110.0259 -106.0020 -5.4087 11.0046 6.8332

JOB |

Energies

Energy Value Units
SCF Done: -881.171046081 Eh
Zero-point correction 0.290910 Eh
Thermal correction to Energy 0.310085 Eh
Thermal correction to Enthalpy 0.311029 Eh
Thermal correction to Gibbs Free Energy 0.242738 Eh
Sum of electronic and zero-point Energies -880.880136 Eh
Sum of electronic and thermal Energies -880.860961 Eh
Sum of electronic and thermal Enthalpies -880.860017 Eh
Sum of electronic and thermal Free Energies -880.928308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8430 -3.0848 -0.5730 3.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0019 -107.6311 -110.2020 3.4826 -8.3036 7.4732

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