GENERAL INFO

Title: 000250110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157880
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: -692.847501222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6469 2.4266 -1.4977 2.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9188 -93.3548 -91.9631 0.9656 0.2944 1.4886

JOB |

Energies

Energy Value Units
SCF Done: -692.847487447 Eh
Zero-point correction 0.275156 Eh
Thermal correction to Energy 0.291313 Eh
Thermal correction to Enthalpy 0.292257 Eh
Thermal correction to Gibbs Free Energy 0.231275 Eh
Sum of electronic and zero-point Energies -692.572331 Eh
Sum of electronic and thermal Energies -692.556174 Eh
Sum of electronic and thermal Enthalpies -692.555230 Eh
Sum of electronic and thermal Free Energies -692.616213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6645 2.8472 -0.0031 2.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8614 -94.0920 -91.0429 -0.7176 0.0002 0.0254

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