GENERAL INFO

Title: 000080506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 4
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: -806.025485530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9146 0.4538 0.7923 3.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5400 -97.2868 -99.9498 -2.3507 -0.7059 -0.9031

JOB |

Energies

Energy Value Units
SCF Done: -806.025461387 Eh
Zero-point correction 0.288359 Eh
Thermal correction to Energy 0.305839 Eh
Thermal correction to Enthalpy 0.306783 Eh
Thermal correction to Gibbs Free Energy 0.239771 Eh
Sum of electronic and zero-point Energies -805.737103 Eh
Sum of electronic and thermal Energies -805.719623 Eh
Sum of electronic and thermal Enthalpies -805.718678 Eh
Sum of electronic and thermal Free Energies -805.785691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7888 0.2908 -1.2125 3.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1132 -96.1693 -100.2677 2.7772 0.3270 -0.0770

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