GENERAL INFO

Title: 000285298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179399
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: -806.049152431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7366 0.2468 1.5346 2.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4595 -90.3729 -103.5375 -1.8440 1.1432 0.9411

JOB |

Energies

Energy Value Units
SCF Done: -806.049166491 Eh
Zero-point correction 0.287234 Eh
Thermal correction to Energy 0.305332 Eh
Thermal correction to Enthalpy 0.306276 Eh
Thermal correction to Gibbs Free Energy 0.237598 Eh
Sum of electronic and zero-point Energies -805.761932 Eh
Sum of electronic and thermal Energies -805.743835 Eh
Sum of electronic and thermal Enthalpies -805.742890 Eh
Sum of electronic and thermal Free Energies -805.811568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7991 -0.3419 1.4417 2.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5212 -90.9796 -103.4917 -3.7978 -2.1101 1.2820

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