GENERAL INFO

Title: 000234237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136084
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: -657.195083020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2680 -1.8679 0.7328 3.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6180 -84.6362 -92.3668 6.5946 -4.7425 0.5446

JOB |

Energies

Energy Value Units
SCF Done: -657.195027916 Eh
Zero-point correction 0.314069 Eh
Thermal correction to Energy 0.331660 Eh
Thermal correction to Enthalpy 0.332604 Eh
Thermal correction to Gibbs Free Energy 0.265197 Eh
Sum of electronic and zero-point Energies -656.880959 Eh
Sum of electronic and thermal Energies -656.863368 Eh
Sum of electronic and thermal Enthalpies -656.862424 Eh
Sum of electronic and thermal Free Energies -656.929830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3166 1.1915 -1.5436 3.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8002 -86.4430 -89.9914 -3.2045 7.5651 -3.3562

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