GENERAL INFO

Title: 000084329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54931
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: -542.545822593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7725 -0.0086 -1.4242 1.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1249 -74.4605 -81.8511 -0.0754 -6.5692 -0.1175

JOB |

Energies

Energy Value Units
SCF Done: -542.545824998 Eh
Zero-point correction 0.269352 Eh
Thermal correction to Energy 0.282821 Eh
Thermal correction to Enthalpy 0.283766 Eh
Thermal correction to Gibbs Free Energy 0.227026 Eh
Sum of electronic and zero-point Energies -542.276473 Eh
Sum of electronic and thermal Energies -542.263004 Eh
Sum of electronic and thermal Enthalpies -542.262059 Eh
Sum of electronic and thermal Free Energies -542.318799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7769 -0.0541 1.4207 1.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5291 -74.4651 -81.9229 -0.1972 6.1220 0.2170

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