GENERAL INFO

Title: 000208307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122144
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: -805.965502692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9902 0.5530 -3.1136 3.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6581 -104.0209 -92.4780 1.2224 0.2447 2.0402

JOB |

Energies

Energy Value Units
SCF Done: -805.965587086 Eh
Zero-point correction 0.290034 Eh
Thermal correction to Energy 0.304499 Eh
Thermal correction to Enthalpy 0.305443 Eh
Thermal correction to Gibbs Free Energy 0.248364 Eh
Sum of electronic and zero-point Energies -805.675553 Eh
Sum of electronic and thermal Energies -805.661088 Eh
Sum of electronic and thermal Enthalpies -805.660144 Eh
Sum of electronic and thermal Free Energies -805.717223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0779 -2.9809 0.9671 3.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5312 -92.1463 -104.4387 -0.2747 -0.9465 0.4079

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