GENERAL INFO

Title: 000281970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191610
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: -692.862905133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2643 1.1234 -3.4313 3.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9539 -93.3704 -92.3412 -4.0381 -8.5656 3.8255

JOB |

Energies

Energy Value Units
SCF Done: -692.862826434 Eh
Zero-point correction 0.277728 Eh
Thermal correction to Energy 0.292471 Eh
Thermal correction to Enthalpy 0.293415 Eh
Thermal correction to Gibbs Free Energy 0.234314 Eh
Sum of electronic and zero-point Energies -692.585099 Eh
Sum of electronic and thermal Energies -692.570356 Eh
Sum of electronic and thermal Enthalpies -692.569411 Eh
Sum of electronic and thermal Free Energies -692.628513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3851 1.0559 3.4413 3.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2756 -92.6569 -91.9988 4.6445 -8.5875 -4.5092

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