GENERAL INFO

Title: 000221292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O
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: -542.554239887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7387 1.4940 -1.2094 2.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9896 -84.1952 -77.4355 -3.9273 -0.5064 3.9086

JOB |

Energies

Energy Value Units
SCF Done: -542.554247725 Eh
Zero-point correction 0.269787 Eh
Thermal correction to Energy 0.283750 Eh
Thermal correction to Enthalpy 0.284694 Eh
Thermal correction to Gibbs Free Energy 0.227137 Eh
Sum of electronic and zero-point Energies -542.284460 Eh
Sum of electronic and thermal Energies -542.270498 Eh
Sum of electronic and thermal Enthalpies -542.269553 Eh
Sum of electronic and thermal Free Energies -542.327111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8475 -1.8632 -0.2253 2.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1496 -85.3362 -76.1702 -3.6739 2.6215 1.2534

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