GENERAL INFO

Title: 000075836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 O 2
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: -660.556885954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1506 -1.6393 0.0146 2.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5418 -101.3445 -92.8133 -9.3266 0.0519 0.0192

JOB |

Energies

Energy Value Units
SCF Done: -660.556888449 Eh
Zero-point correction 0.366407 Eh
Thermal correction to Energy 0.385588 Eh
Thermal correction to Enthalpy 0.386532 Eh
Thermal correction to Gibbs Free Energy 0.315714 Eh
Sum of electronic and zero-point Energies -660.190481 Eh
Sum of electronic and thermal Energies -660.171301 Eh
Sum of electronic and thermal Enthalpies -660.170356 Eh
Sum of electronic and thermal Free Energies -660.241174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1429 -1.6447 0.0142 2.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6119 -101.4660 -92.8132 -9.4240 0.0587 0.0180

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