GENERAL INFO

Title: 000082319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -579.831601481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0361 1.8441 -0.0209 1.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0743 -76.9460 -74.7903 18.6961 -0.0735 -0.0247

JOB |

Energies

Energy Value Units
SCF Done: -579.831602448 Eh
Zero-point correction 0.281306 Eh
Thermal correction to Energy 0.297709 Eh
Thermal correction to Enthalpy 0.298653 Eh
Thermal correction to Gibbs Free Energy 0.234665 Eh
Sum of electronic and zero-point Energies -579.550297 Eh
Sum of electronic and thermal Energies -579.533894 Eh
Sum of electronic and thermal Enthalpies -579.532950 Eh
Sum of electronic and thermal Free Energies -579.596938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0419 1.8440 0.0162 1.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9571 -77.0995 -74.7906 -18.6451 -0.0139 0.0062

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