GENERAL INFO

Title: 000121553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92435
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: -806.036949121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5845 4.0892 -0.8646 4.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5214 -97.0536 -99.2899 8.1959 7.5168 -1.3746

JOB |

Energies

Energy Value Units
SCF Done: -806.036927965 Eh
Zero-point correction 0.285348 Eh
Thermal correction to Energy 0.304263 Eh
Thermal correction to Enthalpy 0.305208 Eh
Thermal correction to Gibbs Free Energy 0.236359 Eh
Sum of electronic and zero-point Energies -805.751580 Eh
Sum of electronic and thermal Energies -805.732665 Eh
Sum of electronic and thermal Enthalpies -805.731720 Eh
Sum of electronic and thermal Free Energies -805.800569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6547 -3.9982 1.1821 4.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1204 -97.1520 -98.8325 -8.4760 -6.4793 -1.5396

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