GENERAL INFO

Title: 000081107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -542.568984494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8276 -0.3247 0.1243 1.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0806 -77.4145 -82.8302 3.1766 1.1818 2.0554

JOB |

Energies

Energy Value Units
SCF Done: -542.568954855 Eh
Zero-point correction 0.268911 Eh
Thermal correction to Energy 0.283343 Eh
Thermal correction to Enthalpy 0.284287 Eh
Thermal correction to Gibbs Free Energy 0.227000 Eh
Sum of electronic and zero-point Energies -542.300044 Eh
Sum of electronic and thermal Energies -542.285612 Eh
Sum of electronic and thermal Enthalpies -542.284668 Eh
Sum of electronic and thermal Free Energies -542.341955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8281 -0.3305 0.1021 1.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0966 -77.7689 -82.5458 2.9158 1.4257 2.4028

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