GENERAL INFO

Title: 000292266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O3
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: -692.869028855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8183 -0.8526 0.4338 3.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0741 -106.0159 -87.2708 16.2611 -6.1725 6.1975

JOB |

Energies

Energy Value Units
SCF Done: -692.869040643 Eh
Zero-point correction 0.278528 Eh
Thermal correction to Energy 0.293449 Eh
Thermal correction to Enthalpy 0.294393 Eh
Thermal correction to Gibbs Free Energy 0.237399 Eh
Sum of electronic and zero-point Energies -692.590513 Eh
Sum of electronic and thermal Energies -692.575592 Eh
Sum of electronic and thermal Enthalpies -692.574648 Eh
Sum of electronic and thermal Free Energies -692.631641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7699 1.0678 0.3789 3.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7501 -108.0478 -86.8921 15.9181 5.4348 -5.9096

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