GENERAL INFO

Title: 000080226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50809
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: -546.148351810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0837 2.8608 0.3666 2.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7944 -88.9242 -81.5961 -8.2045 -1.3135 -0.8767

JOB |

Energies

Energy Value Units
SCF Done: -546.148262234 Eh
Zero-point correction 0.332980 Eh
Thermal correction to Energy 0.349981 Eh
Thermal correction to Enthalpy 0.350925 Eh
Thermal correction to Gibbs Free Energy 0.284707 Eh
Sum of electronic and zero-point Energies -545.815282 Eh
Sum of electronic and thermal Energies -545.798282 Eh
Sum of electronic and thermal Enthalpies -545.797337 Eh
Sum of electronic and thermal Free Energies -545.863556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0723 -2.8821 0.1167 2.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7386 -89.1031 -81.4883 -8.4243 0.5956 0.1186

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