GENERAL INFO

Title: 000122098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92101
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: -735.690392094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5258 2.8748 0.0469 2.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5610 -107.4526 -98.4786 1.6287 -0.1940 -0.0610

JOB |

Energies

Energy Value Units
SCF Done: -735.690392147 Eh
Zero-point correction 0.370855 Eh
Thermal correction to Energy 0.391831 Eh
Thermal correction to Enthalpy 0.392775 Eh
Thermal correction to Gibbs Free Energy 0.315739 Eh
Sum of electronic and zero-point Energies -735.319537 Eh
Sum of electronic and thermal Energies -735.298561 Eh
Sum of electronic and thermal Enthalpies -735.297617 Eh
Sum of electronic and thermal Free Energies -735.374654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5283 -2.8747 0.0086 2.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6804 -107.5602 -98.4786 1.9637 0.2150 -0.0609

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