GENERAL INFO

Title: 000100885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81192
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: -657.214207409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7647 0.7505 1.3604 2.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1020 -81.3104 -89.6743 3.5874 1.6321 -1.2171

JOB |

Energies

Energy Value Units
SCF Done: -657.214213396 Eh
Zero-point correction 0.313577 Eh
Thermal correction to Energy 0.331622 Eh
Thermal correction to Enthalpy 0.332566 Eh
Thermal correction to Gibbs Free Energy 0.266364 Eh
Sum of electronic and zero-point Energies -656.900636 Eh
Sum of electronic and thermal Energies -656.882592 Eh
Sum of electronic and thermal Enthalpies -656.881647 Eh
Sum of electronic and thermal Free Energies -656.947849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7473 -0.6609 -1.4278 2.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1883 -81.1610 -89.8738 -3.3898 -1.8865 -0.9677

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