GENERAL INFO

Title: 000289244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O3
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: -657.201956969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3889 2.0772 -1.4592 3.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5352 -91.1156 -88.8759 -1.4987 -0.5315 3.4205

JOB |

Energies

Energy Value Units
SCF Done: -657.201991692 Eh
Zero-point correction 0.314784 Eh
Thermal correction to Energy 0.332551 Eh
Thermal correction to Enthalpy 0.333495 Eh
Thermal correction to Gibbs Free Energy 0.268236 Eh
Sum of electronic and zero-point Energies -656.887207 Eh
Sum of electronic and thermal Energies -656.869441 Eh
Sum of electronic and thermal Enthalpies -656.868497 Eh
Sum of electronic and thermal Free Energies -656.933756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3095 1.5549 -2.0964 3.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4387 -89.0671 -92.0730 -1.1045 0.3624 3.7293

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