GENERAL INFO

Title: 000095646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: -736.838091853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2209 -1.8410 -1.0281 2.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2985 -98.7966 -94.0950 2.4828 3.6180 2.3653

JOB |

Energies

Energy Value Units
SCF Done: -736.838008172 Eh
Zero-point correction 0.390947 Eh
Thermal correction to Energy 0.412191 Eh
Thermal correction to Enthalpy 0.413135 Eh
Thermal correction to Gibbs Free Energy 0.338067 Eh
Sum of electronic and zero-point Energies -736.447061 Eh
Sum of electronic and thermal Energies -736.425817 Eh
Sum of electronic and thermal Enthalpies -736.424873 Eh
Sum of electronic and thermal Free Energies -736.499942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2734 -1.9372 0.8182 2.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2007 -98.4868 -94.5398 -3.2306 3.1549 -2.7822

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