GENERAL INFO

Title: 000183876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113047
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: -692.817585384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7137 0.9306 -0.0954 1.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9749 -74.1924 -93.0349 -2.6912 1.2878 -2.0590

JOB |

Energies

Energy Value Units
SCF Done: -692.817565257 Eh
Zero-point correction 0.275812 Eh
Thermal correction to Energy 0.292576 Eh
Thermal correction to Enthalpy 0.293520 Eh
Thermal correction to Gibbs Free Energy 0.231470 Eh
Sum of electronic and zero-point Energies -692.541753 Eh
Sum of electronic and thermal Energies -692.524989 Eh
Sum of electronic and thermal Enthalpies -692.524045 Eh
Sum of electronic and thermal Free Energies -692.586096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7077 0.9440 0.0617 1.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9418 -73.9132 -93.2472 -2.8694 0.0359 -0.9560

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