GENERAL INFO

Title: 000092001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 5
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: -881.209622012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4065 -1.5662 0.7659 5.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4291 -104.1550 -111.2349 -5.9157 -2.5285 0.3066

JOB |

Energies

Energy Value Units
SCF Done: -881.209648391 Eh
Zero-point correction 0.289650 Eh
Thermal correction to Energy 0.309630 Eh
Thermal correction to Enthalpy 0.310575 Eh
Thermal correction to Gibbs Free Energy 0.235536 Eh
Sum of electronic and zero-point Energies -880.919999 Eh
Sum of electronic and thermal Energies -880.900018 Eh
Sum of electronic and thermal Enthalpies -880.899074 Eh
Sum of electronic and thermal Free Energies -880.974112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4631 -1.4620 0.5385 5.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4793 -105.0596 -111.5409 -8.2146 0.0397 -0.0672

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