GENERAL INFO

Title: 000029628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22302
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: -735.664202657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2344 0.8885 0.3760 3.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5120 -97.4304 -103.3824 1.2517 0.9932 -1.8762

JOB |

Energies

Energy Value Units
SCF Done: -735.664179542 Eh
Zero-point correction 0.371271 Eh
Thermal correction to Energy 0.390805 Eh
Thermal correction to Enthalpy 0.391749 Eh
Thermal correction to Gibbs Free Energy 0.323742 Eh
Sum of electronic and zero-point Energies -735.292909 Eh
Sum of electronic and thermal Energies -735.273375 Eh
Sum of electronic and thermal Enthalpies -735.272430 Eh
Sum of electronic and thermal Free Energies -735.340437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0960 1.2655 0.4544 3.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0207 -97.0649 -103.5289 0.9021 1.2286 -1.4707

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