GENERAL INFO

Title: 000035968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -578.666838456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4407 1.5234 0.9654 3.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7944 -71.4199 -78.5257 -1.4734 1.3604 1.8243

JOB |

Energies

Energy Value Units
SCF Done: -578.666840823 Eh
Zero-point correction 0.259258 Eh
Thermal correction to Energy 0.273560 Eh
Thermal correction to Enthalpy 0.274504 Eh
Thermal correction to Gibbs Free Energy 0.219676 Eh
Sum of electronic and zero-point Energies -578.407583 Eh
Sum of electronic and thermal Energies -578.393281 Eh
Sum of electronic and thermal Enthalpies -578.392336 Eh
Sum of electronic and thermal Free Energies -578.447164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3529 -1.6208 1.0241 3.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9199 -71.3470 -78.4614 -1.8135 -1.3748 -1.9468

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