GENERAL INFO

Title: 000024442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 3
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: -692.845173720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9614 -1.7185 -1.0708 6.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8000 -101.2463 -85.7016 -3.8195 -4.3186 -1.0027

JOB |

Energies

Energy Value Units
SCF Done: -692.845169194 Eh
Zero-point correction 0.275288 Eh
Thermal correction to Energy 0.292231 Eh
Thermal correction to Enthalpy 0.293175 Eh
Thermal correction to Gibbs Free Energy 0.226850 Eh
Sum of electronic and zero-point Energies -692.569881 Eh
Sum of electronic and thermal Energies -692.552938 Eh
Sum of electronic and thermal Enthalpies -692.551994 Eh
Sum of electronic and thermal Free Energies -692.618319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9675 1.7070 1.0555 6.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1725 -101.2785 -85.7276 4.1704 4.7022 -0.6331

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