GENERAL INFO

Title: 000106754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86374
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: -542.526937933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1880 -0.4809 -2.6696 3.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1779 -77.8327 -82.6659 -1.7294 -11.9031 0.4980

JOB |

Energies

Energy Value Units
SCF Done: -542.526925163 Eh
Zero-point correction 0.266609 Eh
Thermal correction to Energy 0.281160 Eh
Thermal correction to Enthalpy 0.282104 Eh
Thermal correction to Gibbs Free Energy 0.224757 Eh
Sum of electronic and zero-point Energies -542.260316 Eh
Sum of electronic and thermal Energies -542.245765 Eh
Sum of electronic and thermal Enthalpies -542.244821 Eh
Sum of electronic and thermal Free Energies -542.302168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1614 -0.7446 -2.6307 3.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0169 -77.8454 -83.0056 -3.0398 -11.7518 -0.1462

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