GENERAL INFO

Title: 000241097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O4
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: -767.970412836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4828 1.0061 1.6259 1.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3910 -103.2229 -92.7486 -8.1166 -7.0028 -3.7349

JOB |

Energies

Energy Value Units
SCF Done: -767.970342244 Eh
Zero-point correction 0.282828 Eh
Thermal correction to Energy 0.298370 Eh
Thermal correction to Enthalpy 0.299314 Eh
Thermal correction to Gibbs Free Energy 0.237407 Eh
Sum of electronic and zero-point Energies -767.687514 Eh
Sum of electronic and thermal Energies -767.671972 Eh
Sum of electronic and thermal Enthalpies -767.671028 Eh
Sum of electronic and thermal Free Energies -767.732935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5120 -1.5713 -1.0760 1.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3334 -103.7371 -91.9273 10.3412 2.9519 1.0586

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