GENERAL INFO

Title: 000286079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -806.023317077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1033 1.6648 0.6353 1.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3798 -95.2007 -103.6516 -1.9877 2.8633 4.6709

JOB |

Energies

Energy Value Units
SCF Done: -806.023336585 Eh
Zero-point correction 0.286724 Eh
Thermal correction to Energy 0.304627 Eh
Thermal correction to Enthalpy 0.305571 Eh
Thermal correction to Gibbs Free Energy 0.239886 Eh
Sum of electronic and zero-point Energies -805.736613 Eh
Sum of electronic and thermal Energies -805.718710 Eh
Sum of electronic and thermal Enthalpies -805.717766 Eh
Sum of electronic and thermal Free Energies -805.783450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6124 1.4594 -0.8250 1.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4841 -95.2109 -102.6739 3.8685 2.7198 -5.2168

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