GENERAL INFO

Title: 000036718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -768.014130672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5423 -0.1510 0.2938 1.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9214 -97.9154 -95.5417 15.2404 -5.8418 0.4437

JOB |

Energies

Energy Value Units
SCF Done: -768.014158680 Eh
Zero-point correction 0.279885 Eh
Thermal correction to Energy 0.297284 Eh
Thermal correction to Enthalpy 0.298228 Eh
Thermal correction to Gibbs Free Energy 0.231904 Eh
Sum of electronic and zero-point Energies -767.734273 Eh
Sum of electronic and thermal Energies -767.716875 Eh
Sum of electronic and thermal Enthalpies -767.715931 Eh
Sum of electronic and thermal Free Energies -767.782255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5395 -0.1484 -0.3095 1.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2075 -98.0517 -95.6587 -14.9569 -6.4209 -0.6667

Report data Creative Commons License
This HTML file Creative Commons License