GENERAL INFO

Title: 000175560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107083
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: -546.126116319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8402 1.3433 0.5687 2.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1041 -85.5658 -82.8718 4.2557 -1.4785 -2.0871

JOB |

Energies

Energy Value Units
SCF Done: -546.125919062 Eh
Zero-point correction 0.331543 Eh
Thermal correction to Energy 0.348393 Eh
Thermal correction to Enthalpy 0.349338 Eh
Thermal correction to Gibbs Free Energy 0.287101 Eh
Sum of electronic and zero-point Energies -545.794376 Eh
Sum of electronic and thermal Energies -545.777526 Eh
Sum of electronic and thermal Enthalpies -545.776581 Eh
Sum of electronic and thermal Free Energies -545.838818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8472 1.4019 0.3648 2.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9721 -86.3285 -82.3129 3.8521 -2.0762 -1.4550

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