GENERAL INFO

Title: 000020364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -546.143508014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8704 0.4246 -1.2304 2.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3416 -84.1817 -80.5473 2.5754 -9.8547 0.1748

JOB |

Energies

Energy Value Units
SCF Done: -546.143501801 Eh
Zero-point correction 0.338316 Eh
Thermal correction to Energy 0.353753 Eh
Thermal correction to Enthalpy 0.354697 Eh
Thermal correction to Gibbs Free Energy 0.293961 Eh
Sum of electronic and zero-point Energies -545.805186 Eh
Sum of electronic and thermal Energies -545.789749 Eh
Sum of electronic and thermal Enthalpies -545.788804 Eh
Sum of electronic and thermal Free Energies -545.849541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8795 0.3235 1.2472 2.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1572 -84.1048 -80.5108 -1.6623 -9.8008 -0.2769

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