GENERAL INFO

Title: 000246126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O2
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: -620.057698675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5073 1.0792 0.0657 2.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9691 -85.4069 -90.1333 1.1503 -0.3769 0.0174

JOB |

Energies

Energy Value Units
SCF Done: -620.057691363 Eh
Zero-point correction 0.316327 Eh
Thermal correction to Energy 0.332747 Eh
Thermal correction to Enthalpy 0.333691 Eh
Thermal correction to Gibbs Free Energy 0.272948 Eh
Sum of electronic and zero-point Energies -619.741364 Eh
Sum of electronic and thermal Energies -619.724945 Eh
Sum of electronic and thermal Enthalpies -619.724001 Eh
Sum of electronic and thermal Free Energies -619.784743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5130 -1.0660 -0.0635 2.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3143 -85.3732 -90.1362 -1.2026 0.3217 -0.0110

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