GENERAL INFO

Title: 000086848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 1
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: -544.935564163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1460 -0.2973 -1.3271 1.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3813 -82.5497 -82.1638 0.6181 2.7541 -0.2289

JOB |

Energies

Energy Value Units
SCF Done: -544.935469789 Eh
Zero-point correction 0.314241 Eh
Thermal correction to Energy 0.328677 Eh
Thermal correction to Enthalpy 0.329621 Eh
Thermal correction to Gibbs Free Energy 0.274219 Eh
Sum of electronic and zero-point Energies -544.621229 Eh
Sum of electronic and thermal Energies -544.606793 Eh
Sum of electronic and thermal Enthalpies -544.605849 Eh
Sum of electronic and thermal Free Energies -544.661251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1294 -0.1736 1.3502 1.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4592 -82.4832 -82.1863 -0.4669 2.8048 0.1875

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