GENERAL INFO

Title: 000112006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -658.342799169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6871 3.0404 0.1104 3.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7275 -90.8741 -90.6445 -7.3238 2.7759 2.3447

JOB |

Energies

Energy Value Units
SCF Done: -658.342748715 Eh
Zero-point correction 0.336904 Eh
Thermal correction to Energy 0.354604 Eh
Thermal correction to Enthalpy 0.355549 Eh
Thermal correction to Gibbs Free Energy 0.289656 Eh
Sum of electronic and zero-point Energies -658.005844 Eh
Sum of electronic and thermal Energies -657.988144 Eh
Sum of electronic and thermal Enthalpies -657.987200 Eh
Sum of electronic and thermal Free Energies -658.053093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6196 -3.0558 -0.0787 3.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8889 -83.1669 -89.9777 -8.9264 -4.4439 0.4805

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