GENERAL INFO

Title: 000263192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167842
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: -692.808929009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9410 1.7241 0.8562 2.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9091 -88.1039 -97.5608 1.3101 10.2469 1.3746

JOB |

Energies

Energy Value Units
SCF Done: -692.808987929 Eh
Zero-point correction 0.279716 Eh
Thermal correction to Energy 0.294348 Eh
Thermal correction to Enthalpy 0.295292 Eh
Thermal correction to Gibbs Free Energy 0.236198 Eh
Sum of electronic and zero-point Energies -692.529272 Eh
Sum of electronic and thermal Energies -692.514640 Eh
Sum of electronic and thermal Enthalpies -692.513696 Eh
Sum of electronic and thermal Free Energies -692.572790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8953 -1.2849 -1.4930 2.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7840 -95.6606 -90.2359 11.2484 -1.3171 2.7151

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