GENERAL INFO

Title: 000237899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144143
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: -735.660148308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1345 -0.7445 -2.2830 2.4051

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5077 -97.1188 -100.8247 -2.8455 7.6743 0.3413

JOB |

Energies

Energy Value Units
SCF Done: -735.660054737 Eh
Zero-point correction 0.372072 Eh
Thermal correction to Energy 0.392147 Eh
Thermal correction to Enthalpy 0.393092 Eh
Thermal correction to Gibbs Free Energy 0.319225 Eh
Sum of electronic and zero-point Energies -735.287983 Eh
Sum of electronic and thermal Energies -735.267907 Eh
Sum of electronic and thermal Enthalpies -735.266963 Eh
Sum of electronic and thermal Free Energies -735.340830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1128 0.8599 2.2435 2.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4970 -97.3113 -100.5147 2.5704 -7.8117 0.1278

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