GENERAL INFO

Title: 000142502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -735.625127142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3132 0.7650 0.5577 3.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0009 -101.5990 -102.7996 0.9990 6.9454 2.0735

JOB |

Energies

Energy Value Units
SCF Done: -735.625090578 Eh
Zero-point correction 0.369353 Eh
Thermal correction to Energy 0.390218 Eh
Thermal correction to Enthalpy 0.391163 Eh
Thermal correction to Gibbs Free Energy 0.315625 Eh
Sum of electronic and zero-point Energies -735.255738 Eh
Sum of electronic and thermal Energies -735.234872 Eh
Sum of electronic and thermal Enthalpies -735.233928 Eh
Sum of electronic and thermal Free Energies -735.309466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3192 -0.6224 0.6845 3.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8289 -102.8177 -101.2869 -0.3661 -6.1545 -1.9926

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