GENERAL INFO

Title: 000227872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142833
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: -692.814448288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5775 0.4902 2.8939 3.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9276 -91.3979 -81.9333 1.3786 2.0842 2.7515

JOB |

Energies

Energy Value Units
SCF Done: -692.814409468 Eh
Zero-point correction 0.276181 Eh
Thermal correction to Energy 0.293007 Eh
Thermal correction to Enthalpy 0.293951 Eh
Thermal correction to Gibbs Free Energy 0.230070 Eh
Sum of electronic and zero-point Energies -692.538228 Eh
Sum of electronic and thermal Energies -692.521403 Eh
Sum of electronic and thermal Enthalpies -692.520459 Eh
Sum of electronic and thermal Free Energies -692.584340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1018 1.8532 1.8036 3.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3344 -88.2715 -85.9910 -1.7581 -1.0813 4.8386

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