GENERAL INFO

Title: 000219524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O2
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: -660.559721055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7313 -0.7159 -1.5138 1.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3672 -95.9726 -100.2530 -0.4936 3.0255 -4.1406

JOB |

Energies

Energy Value Units
SCF Done: -660.559710907 Eh
Zero-point correction 0.364260 Eh
Thermal correction to Energy 0.383977 Eh
Thermal correction to Enthalpy 0.384921 Eh
Thermal correction to Gibbs Free Energy 0.315801 Eh
Sum of electronic and zero-point Energies -660.195451 Eh
Sum of electronic and thermal Energies -660.175734 Eh
Sum of electronic and thermal Enthalpies -660.174790 Eh
Sum of electronic and thermal Free Energies -660.243910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6785 -0.6290 1.5761 1.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3638 -95.3950 -100.9720 0.9854 2.6549 3.9551

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