GENERAL INFO

Title: 000221295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O4
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: -806.040728621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8181 1.6151 -0.9769 2.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4304 -96.3760 -100.3715 -7.0488 -1.3514 7.2861

JOB |

Energies

Energy Value Units
SCF Done: -806.040836892 Eh
Zero-point correction 0.288222 Eh
Thermal correction to Energy 0.305297 Eh
Thermal correction to Enthalpy 0.306241 Eh
Thermal correction to Gibbs Free Energy 0.241730 Eh
Sum of electronic and zero-point Energies -805.752615 Eh
Sum of electronic and thermal Energies -805.735540 Eh
Sum of electronic and thermal Enthalpies -805.734596 Eh
Sum of electronic and thermal Free Energies -805.799107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4171 -1.7626 -1.3231 2.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5386 -96.8582 -103.0326 -7.4611 1.5597 -5.7319

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