GENERAL INFO

Title: 000228312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O
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: -546.144458166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6621 -1.2716 -1.4881 2.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9120 -82.5391 -88.2959 1.0933 0.6785 -3.8036

JOB |

Energies

Energy Value Units
SCF Done: -546.144464203 Eh
Zero-point correction 0.336600 Eh
Thermal correction to Energy 0.352283 Eh
Thermal correction to Enthalpy 0.353227 Eh
Thermal correction to Gibbs Free Energy 0.294442 Eh
Sum of electronic and zero-point Energies -545.807864 Eh
Sum of electronic and thermal Energies -545.792181 Eh
Sum of electronic and thermal Enthalpies -545.791237 Eh
Sum of electronic and thermal Free Energies -545.850022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6737 1.1022 -1.6125 2.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9485 -81.6814 -88.9810 0.9559 -0.8276 3.0320

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