GENERAL INFO

Title: 000238284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O4
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: -844.136763943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7035 1.3333 -2.7359 3.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6519 -99.5793 -106.9918 -3.3016 11.2993 1.2048

JOB |

Energies

Energy Value Units
SCF Done: -844.136768542 Eh
Zero-point correction 0.289879 Eh
Thermal correction to Energy 0.309863 Eh
Thermal correction to Enthalpy 0.310808 Eh
Thermal correction to Gibbs Free Energy 0.237055 Eh
Sum of electronic and zero-point Energies -843.846890 Eh
Sum of electronic and thermal Energies -843.826905 Eh
Sum of electronic and thermal Enthalpies -843.825961 Eh
Sum of electronic and thermal Free Energies -843.899714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8482 -1.6523 2.4537 3.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4292 -99.2437 -106.6074 5.2940 -10.6166 1.5566

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