GENERAL INFO

Title: 000078640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52954
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: -544.952100459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3056 -2.2846 0.1364 3.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0807 -83.0403 -80.8476 -9.1025 0.8159 1.8121

JOB |

Energies

Energy Value Units
SCF Done: -544.952101055 Eh
Zero-point correction 0.314368 Eh
Thermal correction to Energy 0.329107 Eh
Thermal correction to Enthalpy 0.330052 Eh
Thermal correction to Gibbs Free Energy 0.273286 Eh
Sum of electronic and zero-point Energies -544.637733 Eh
Sum of electronic and thermal Energies -544.622994 Eh
Sum of electronic and thermal Enthalpies -544.622049 Eh
Sum of electronic and thermal Free Energies -544.678815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2893 -2.3024 0.1110 3.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8943 -83.3538 -80.7665 -9.1719 0.7772 1.9394

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