GENERAL INFO

Title: 000106738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86388
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: -542.560070942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7818 -1.5553 0.6275 2.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6306 -87.1377 -76.1570 -9.5447 2.7577 -0.6951

JOB |

Energies

Energy Value Units
SCF Done: -542.560056071 Eh
Zero-point correction 0.268795 Eh
Thermal correction to Energy 0.283198 Eh
Thermal correction to Enthalpy 0.284142 Eh
Thermal correction to Gibbs Free Energy 0.226950 Eh
Sum of electronic and zero-point Energies -542.291261 Eh
Sum of electronic and thermal Energies -542.276858 Eh
Sum of electronic and thermal Enthalpies -542.275914 Eh
Sum of electronic and thermal Free Energies -542.333106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7681 1.6879 -0.1064 2.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4344 -85.9645 -77.5337 9.8110 0.1571 -3.8144

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