GENERAL INFO

Title: 000089899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57773
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: -735.633386234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1569 2.5509 -0.7785 2.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6456 -102.1792 -103.3500 -6.0247 1.7850 2.3528

JOB |

Energies

Energy Value Units
SCF Done: -735.633355956 Eh
Zero-point correction 0.367366 Eh
Thermal correction to Energy 0.388815 Eh
Thermal correction to Enthalpy 0.389759 Eh
Thermal correction to Gibbs Free Energy 0.313482 Eh
Sum of electronic and zero-point Energies -735.265990 Eh
Sum of electronic and thermal Energies -735.244541 Eh
Sum of electronic and thermal Enthalpies -735.243597 Eh
Sum of electronic and thermal Free Energies -735.319874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1887 2.3419 1.2719 2.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4901 -105.6612 -100.4250 -5.1941 -3.2513 0.3773

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