GENERAL INFO

Title: 000077954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53474
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: -583.221329567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2095 3.3891 1.2644 3.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9552 -88.4592 -79.6848 -15.7506 -6.4831 -0.9219

JOB |

Energies

Energy Value Units
SCF Done: -583.221249893 Eh
Zero-point correction 0.332791 Eh
Thermal correction to Energy 0.350709 Eh
Thermal correction to Enthalpy 0.351653 Eh
Thermal correction to Gibbs Free Energy 0.283938 Eh
Sum of electronic and zero-point Energies -582.888459 Eh
Sum of electronic and thermal Energies -582.870541 Eh
Sum of electronic and thermal Enthalpies -582.869597 Eh
Sum of electronic and thermal Free Energies -582.937312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2033 -3.2158 1.6567 3.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8984 -88.1879 -80.1417 -14.8794 8.3167 2.0561

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