GENERAL INFO

Title: 000228309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O
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: -546.147171465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7145 -1.0306 -0.7222 2.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7541 -88.1111 -82.2467 4.0158 3.2704 -2.6397

JOB |

Energies

Energy Value Units
SCF Done: -546.147165867 Eh
Zero-point correction 0.336215 Eh
Thermal correction to Energy 0.351950 Eh
Thermal correction to Enthalpy 0.352894 Eh
Thermal correction to Gibbs Free Energy 0.294004 Eh
Sum of electronic and zero-point Energies -545.810951 Eh
Sum of electronic and thermal Energies -545.795216 Eh
Sum of electronic and thermal Enthalpies -545.794272 Eh
Sum of electronic and thermal Free Energies -545.853162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7058 1.0198 -0.7573 2.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6162 -88.0109 -82.4293 3.8988 -3.4012 2.7908

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