GENERAL INFO

Title: 000109307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -657.195465320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1795 0.7855 -1.3345 1.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9150 -94.7968 -86.5304 6.0823 7.3873 -0.3335

JOB |

Energies

Energy Value Units
SCF Done: -657.195466176 Eh
Zero-point correction 0.314263 Eh
Thermal correction to Energy 0.332618 Eh
Thermal correction to Enthalpy 0.333562 Eh
Thermal correction to Gibbs Free Energy 0.262536 Eh
Sum of electronic and zero-point Energies -656.881203 Eh
Sum of electronic and thermal Energies -656.862848 Eh
Sum of electronic and thermal Enthalpies -656.861904 Eh
Sum of electronic and thermal Free Energies -656.932930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1858 -0.6676 1.3919 1.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9796 -94.8608 -86.5019 -6.6204 -6.8936 0.3728

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