GENERAL INFO

Title: 000229386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O3
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: -735.680736098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3265 2.0151 -0.9495 2.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1320 -101.6839 -103.9242 -6.9559 3.8410 1.0512

JOB |

Energies

Energy Value Units
SCF Done: -735.680694735 Eh
Zero-point correction 0.370538 Eh
Thermal correction to Energy 0.390786 Eh
Thermal correction to Enthalpy 0.391730 Eh
Thermal correction to Gibbs Free Energy 0.316809 Eh
Sum of electronic and zero-point Energies -735.310157 Eh
Sum of electronic and thermal Energies -735.289909 Eh
Sum of electronic and thermal Enthalpies -735.288965 Eh
Sum of electronic and thermal Free Energies -735.363886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6029 1.9438 -1.6061 2.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6641 -101.9441 -105.9959 5.5305 1.5254 4.0332

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