GENERAL INFO

Title: 000170041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -583.207686173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1160 0.5440 -1.1820 2.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2355 -79.1115 -84.5224 -1.6240 8.3324 3.0095

JOB |

Energies

Energy Value Units
SCF Done: -583.207586764 Eh
Zero-point correction 0.331663 Eh
Thermal correction to Energy 0.349489 Eh
Thermal correction to Enthalpy 0.350433 Eh
Thermal correction to Gibbs Free Energy 0.284042 Eh
Sum of electronic and zero-point Energies -582.875924 Eh
Sum of electronic and thermal Energies -582.858098 Eh
Sum of electronic and thermal Enthalpies -582.857154 Eh
Sum of electronic and thermal Free Energies -582.923544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1547 -0.6410 -1.0573 2.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9292 -79.6556 -83.3762 -2.4508 -8.2128 -3.3172

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