GENERAL INFO

Title: 000061057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45129
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: -546.143938046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3248 -2.4355 1.0331 2.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2105 -89.1215 -83.2722 -1.9851 0.4807 2.0622

JOB |

Energies

Energy Value Units
SCF Done: -546.143952009 Eh
Zero-point correction 0.333107 Eh
Thermal correction to Energy 0.349547 Eh
Thermal correction to Enthalpy 0.350491 Eh
Thermal correction to Gibbs Free Energy 0.288485 Eh
Sum of electronic and zero-point Energies -545.810845 Eh
Sum of electronic and thermal Energies -545.794405 Eh
Sum of electronic and thermal Enthalpies -545.793461 Eh
Sum of electronic and thermal Free Energies -545.855467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3082 2.3434 -1.2451 2.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1719 -88.8468 -83.7123 2.0135 -0.6908 2.6104

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